(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid

C31H31FO4 — CID 146612286

IUPAC(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)CC(c1ccc(-c3cccc(OC4CC4)c3)cc1F)CO2)C1CC1
InChIInChI=1S/C31H31FO4/c1-18(31(33)34)30(19-5-6-19)22-8-12-29-23(13-22)14-24(17-35-29)27-11-7-21(16-28(27)32)20-3-2-4-26(15-20)36-25-9-10-25/h2-4,7-8,11-13,15-16,18-19,24-25,30H,5-6,9-10,14,17H2,1H3,(H,33,34)/t18-,24?,30-/m0/s1
InChIKeyLUOBGHNQVPNAAD-BVFYVYLWSA-N
MW486.58 g/mol
LogP6.97
Rot. Bonds8

About (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid (PubChem CID 146612286) has the molecular formula C31H31FO4 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid
PubChem CID146612286
Molecular FormulaC31H31FO4
Molecular Weight486.58 g/mol
Exact Mass486.22
IUPAC Name(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)CC(c1ccc(-c3cccc(OC4CC4)c3)cc1F)CO2)C1CC1
InChIInChI=1S/C31H31FO4/c1-18(31(33)34)30(19-5-6-19)22-8-12-29-23(13-22)14-24(17-35-29)27-11-7-21(16-28(27)32)20-3-2-4-26(15-20)36-25-9-10-25/h2-4,7-8,11-13,15-16,18-19,24-25,30H,5-6,9-10,14,17H2,1H3,(H,33,34)/t18-,24?,30-/m0/s1
InChIKeyLUOBGHNQVPNAAD-BVFYVYLWSA-N
XLogP6.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-hydroxy-2-methylpropanoic acid
CID 145014320
methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 146612331
methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014344
(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one
CID 159622554
3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 166769490
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 137333449
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 118144973
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid
CID 118638079
(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
CID 118906375
3-cyclopropyl-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 123951651
3-cyclopropyl-3-[3-[[3-(2-fluoro-5-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]oxy]phenyl]-2-methylpropanoic acid
CID 123495442

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid (CID 146612286) is (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)CC(c1ccc(-c3cccc(OC4CC4)c3)cc1F)CO2)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid?
The InChIKey is LUOBGHNQVPNAAD-BVFYVYLWSA-N. The full InChI is InChI=1S/C31H31FO4/c1-18(31(33)34)30(19-5-6-19)22-8-12-29-23(13-22)14-24(17-35-29)27-11-7-21(16-28(27)32)20-3-2-4-26(15-20)36-25-9-10-25/h2-4,7-8,11-13,15-16,18-19,24-25,30H,5-6,9-10,14,17H2,1H3,(H,33,34)/t18-,24?,30-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid has a molecular weight of 486.58 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 146612286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).