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

C30H31FO4 — CID 145014344

IUPACmethyl (2R)-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?/m1/s1
InChIKeyOYQPSMVPMRMENK-CKXXATFTSA-N
MW474.57 g/mol
LogP6.52
Rot. Bonds7

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

methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (PubChem CID 145014344) has the molecular formula C30H31FO4 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
PubChem CID145014344
Molecular FormulaC30H31FO4
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Namemethyl (2R)-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?/m1/s1
InChIKeyOYQPSMVPMRMENK-CKXXATFTSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate (CID 145014344) is methyl (2R)-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 (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2R)-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 (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
The InChIKey is OYQPSMVPMRMENK-CKXXATFTSA-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?/m1/s1.
What are the key properties of methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate?
methyl (2R)-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 (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate is sourced from PubChem (CID 145014344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).