(3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)

C179H189F3N4O17 — CID 159622551

About (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)

(3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one) (PubChem CID 159622551) has the molecular formula C179H189F3N4O17 and a molecular weight of 2725.49 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one).

Molecular Properties

• Compound Name: (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)
• PubChem CID: 159622551
• Molecular Formula: C179H189F3N4O17
• Molecular Weight: 2725.49 g/mol
• Exact Mass: 2723.40
• IUPAC Name: (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)
• SMILES: CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(-c3c(C)cccc3C)cc1)CO2)C1CC1.CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(-c3cccc(OC4CC4)c3)cc1F)CO2)C1CC1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)c(F)c2)ccn1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)c(F)c2)ccn1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)cc2)ccn1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)cc2)ccn1
• InChI: InChI=1S/C32H33FO3.C31H34O2.2C29H30FNO3.2C29H31NO3/c1-19(20(2)34)32(21-6-7-21)24-9-13-31-25(14-24)15-26(18-35-31)29-12-8-23(17-30(29)33)22-4-3-5-28(16-22)36-27-10-11-27;1-19-6-5-7-20(2)30(19)24-10-8-23(9-11-24)28-17-27-16-26(14-15-29(27)33-18-28)31(25-12-13-25)21(3)22(4)32;2*1-17(18(2)32)29(19-4-5-19)22-7-9-27-23(12-22)13-24(16-34-27)25-8-6-20(14-26(25)30)21-10-11-31-28(15-21)33-3;2*1-18(19(2)31)29(22-8-9-22)24-10-11-27-25(14-24)15-26(17-33-27)21-6-4-20(5-7-21)23-12-13-30-28(16-23)32-3/h3-5,8-9,12-14,16-17,19,21,26-27,32H,6-7,10-11,15,18H2,1-2H3;5-11,14-16,21,25,28,31H,12-13,17-18H2,1-4H3;2*6-12,14-15,17,19,24,29H,4-5,13,16H2,1-3H3;2*4-7,10-14,16,18,22,26,29H,8-9,15,17H2,1-3H3/t19-,26?,32+;21-,28?,31+;2*17-,24?,29+;2*18-,26?,29+/m111111/s1
• InChIKey: MOBMVROLAXLFFP-IPNVHIQHSA-N
• XLogP: 39.94
• TPSA: 255.51 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2725.49
LogP ≤ 5	39.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)?

The IUPAC name of (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one) (CID 159622551) is (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one).

What is the SMILES notation for (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)?

The canonical SMILES for (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one) is CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(-c3c(C)cccc3C)cc1)CO2)C1CC1.CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(-c3cccc(OC4CC4)c3)cc1F)CO2)C1CC1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)c(F)c2)ccn1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)c(F)c2)ccn1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)cc2)ccn1.COc1cc(-c2ccc(C3COc4ccc([C@H](C5CC5)[C@H](C)C(C)=O)cc4C3)cc2)ccn1.

What is the InChIKey of (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)?

The InChIKey is MOBMVROLAXLFFP-IPNVHIQHSA-N. The full InChI is InChI=1S/C32H33FO3.C31H34O2.2C29H30FNO3.2C29H31NO3/c1-19(20(2)34)32(21-6-7-21)24-9-13-31-25(14-24)15-26(18-35-31)29-12-8-23(17-30(29)33)22-4-3-5-28(16-22)36-27-10-11-27;1-19-6-5-7-20(2)30(19)24-10-8-23(9-11-24)28-17-27-16-26(14-15-29(27)33-18-28)31(25-12-13-25)21(3)22(4)32;2*1-17(18(2)32)29(19-4-5-19)22-7-9-27-23(12-22)13-24(16-34-27)25-8-6-20(14-26(25)30)21-10-11-31-28(15-21)33-3;2*1-18(19(2)31)29(22-8-9-22)24-10-11-27-25(14-24)15-26(17-33-27)21-6-4-20(5-7-21)23-12-13-30-28(16-23)32-3/h3-5,8-9,12-14,16-17,19,21,26-27,32H,6-7,10-11,15,18H2,1-2H3;5-11,14-16,21,25,28,31H,12-13,17-18H2,1-4H3;2*6-12,14-15,17,19,24,29H,4-5,13,16H2,1-3H3;2*4-7,10-14,16,18,22,26,29H,8-9,15,17H2,1-3H3/t19-,26?,32+;21-,28?,31+;2*17-,24?,29+;2*18-,26?,29+/m111111/s1.

What are the key properties of (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one)?

(3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one) has a molecular weight of 2725.49 g/mol, XLogP of 39.94, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-cyclopropyl-4-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one;bis((3S,4R)-4-cyclopropyl-4-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one);bis((3S,4R)-4-cyclopropyl-4-[3-[4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one) is sourced from PubChem (CID 159622551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).