methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate

C30H31FO4 — CID 146612331

IUPACmethyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)C(c1ccc2c(c1)CC(c1ccc(-c3cc(OC)ccc3F)cc1)CO2)C1CC1
InChIInChI=1S/C30H31FO4/c1-18(30(32)34-3)29(21-8-9-21)22-10-13-28-23(14-22)15-24(17-35-28)19-4-6-20(7-5-19)26-16-25(33-2)11-12-27(26)31/h4-7,10-14,16,18,21,24,29H,8-9,15,17H2,1-3H3/t18-,24?,29?/m0/s1
InChIKeyOYQPSMVPMRMENK-CNDLKBNOSA-N
MW474.57 g/mol
LogP6.52
Rot. Bonds7

About methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate

methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (PubChem CID 146612331) has the molecular formula C30H31FO4 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
PubChem CID146612331
Molecular FormulaC30H31FO4
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Namemethyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)C(c1ccc2c(c1)CC(c1ccc(-c3cc(OC)ccc3F)cc1)CO2)C1CC1
InChIInChI=1S/C30H31FO4/c1-18(30(32)34-3)29(21-8-9-21)22-10-13-28-23(14-22)15-24(17-35-28)19-4-6-20(7-5-19)26-16-25(33-2)11-12-27(26)31/h4-7,10-14,16,18,21,24,29H,8-9,15,17H2,1-3H3/t18-,24?,29?/m0/s1
InChIKeyOYQPSMVPMRMENK-CNDLKBNOSA-N
XLogP6.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
CID 130295491
(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
(3S,4R)-4-cyclopropyl-4-[3-[4-(2,6-dimethylphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-3-methylbutan-2-one
CID 159622554
methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 118864013
(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 155818457
(2S,3R)-3-cyclopropyl-3-[3-[4-(3-cyclopropyloxyphenyl)-2-fluorophenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoic acid
CID 146612286
lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460
(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
methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118906360
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (CID 146612331) is methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is COC(=O)[C@@H](C)C(c1ccc2c(c1)CC(c1ccc(-c3cc(OC)ccc3F)cc1)CO2)C1CC1.
What is the InChIKey of methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The InChIKey is OYQPSMVPMRMENK-CNDLKBNOSA-N. The full InChI is InChI=1S/C30H31FO4/c1-18(30(32)34-3)29(21-8-9-21)22-10-13-28-23(14-22)15-24(17-35-28)19-4-6-20(7-5-19)26-16-25(33-2)11-12-27(26)31/h4-7,10-14,16,18,21,24,29H,8-9,15,17H2,1-3H3/t18-,24?,29?/m0/s1.
What are the key properties of methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate has a molecular weight of 474.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is sourced from PubChem (CID 146612331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).