(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one

C31H34O2 — CID 159622554

IUPAC(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(-c3c(C)cccc3C)cc1)CO2)C1CC1
InChIInChI=1S/C31H34O2/c1-19-6-5-7-20(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/h5-11,14-16,21,25,28,31H,12-13,17-18H2,1-4H3/t21-,28?,31+/m1/s1
InChIKeyDXZMLINWMHMBFU-ULRSQGSUSA-N
MW438.61 g/mol
LogP7.41
Rot. Bonds6

About (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-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 (PubChem CID 159622554) has the molecular formula C31H34O2 and a molecular weight of 438.61 g/mol. Its IUPAC name is (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one
PubChem CID159622554
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Name(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@H](c1ccc2c(c1)CC(c1ccc(-c3c(C)cccc3C)cc1)CO2)C1CC1
InChIInChI=1S/C31H34O2/c1-19-6-5-7-20(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/h5-11,14-16,21,25,28,31H,12-13,17-18H2,1-4H3/t21-,28?,31+/m1/s1
InChIKeyDXZMLINWMHMBFU-ULRSQGSUSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one?
The IUPAC name of (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one (CID 159622554) is (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)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-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one?
The canonical SMILES for (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)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.
What is the InChIKey of (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one?
The InChIKey is DXZMLINWMHMBFU-ULRSQGSUSA-N. The full InChI is InChI=1S/C31H34O2/c1-19-6-5-7-20(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/h5-11,14-16,21,25,28,31H,12-13,17-18H2,1-4H3/t21-,28?,31+/m1/s1.
What are the key properties of (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-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 has a molecular weight of 438.61 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one is sourced from PubChem (CID 159622554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).