(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C27H26N2O4 — CID 127035638

IUPAC(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCOc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-29-15-14-28-27(29)24(17-26(30)31)20-10-12-22(13-11-20)33-18-19-6-5-7-21(16-19)23-8-3-4-9-25(23)32-2/h3-16,24H,17-18H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyBJDBFWIYNINEJR-DEOSSOPVSA-N
MW442.52 g/mol
LogP5.28
Rot. Bonds9

About (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 127035638) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID127035638
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCOc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1
InChIInChI=1S/C27H26N2O4/c1-29-15-14-28-27(29)24(17-26(30)31)20-10-12-22(13-11-20)33-18-19-6-5-7-21(16-19)23-8-3-4-9-25(23)32-2/h3-16,24H,17-18H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyBJDBFWIYNINEJR-DEOSSOPVSA-N
XLogP5.28
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 127035638) is (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is COc1ccccc1-c1cccc(COc2ccc([C@H](CC(=O)O)c3nccn3C)cc2)c1.
What is the InChIKey of (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is BJDBFWIYNINEJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-29-15-14-28-27(29)24(17-26(30)31)20-10-12-22(13-11-20)33-18-19-6-5-7-21(16-19)23-8-3-4-9-25(23)32-2/h3-16,24H,17-18H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
(3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 442.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-(2-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 127035638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).