(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

C30H28N2O4 — CID 59792843

IUPAC(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nc(-c3ccccc3)cn2C/C=C/c2cccc(CO[C@H](C)C(=O)O)c2)cc1
InChIInChI=1S/C30H28N2O4/c1-21-13-15-26(16-14-21)28(33)29-31-27(25-11-4-3-5-12-25)19-32(29)17-7-10-23-8-6-9-24(18-23)20-36-22(2)30(34)35/h3-16,18-19,22H,17,20H2,1-2H3,(H,34,35)/b10-7+/t22-/m1/s1
InChIKeyJJADJFLBCSBDJO-HWWNHIDJSA-N
MW480.56 g/mol
LogP5.79
Rot. Bonds10

About (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid

(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (PubChem CID 59792843) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
PubChem CID59792843
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nc(-c3ccccc3)cn2C/C=C/c2cccc(CO[C@H](C)C(=O)O)c2)cc1
InChIInChI=1S/C30H28N2O4/c1-21-13-15-26(16-14-21)28(33)29-31-27(25-11-4-3-5-12-25)19-32(29)17-7-10-23-8-6-9-24(18-23)20-36-22(2)30(34)35/h3-16,18-19,22H,17,20H2,1-2H3,(H,34,35)/b10-7+/t22-/m1/s1
InChIKeyJJADJFLBCSBDJO-HWWNHIDJSA-N
XLogP5.79
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid (CID 59792843) is (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is Cc1ccc(C(=O)c2nc(-c3ccccc3)cn2C/C=C/c2cccc(CO[C@H](C)C(=O)O)c2)cc1.
What is the InChIKey of (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
The InChIKey is JJADJFLBCSBDJO-HWWNHIDJSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-21-13-15-26(16-14-21)28(33)29-31-27(25-11-4-3-5-12-25)19-32(29)17-7-10-23-8-6-9-24(18-23)20-36-22(2)30(34)35/h3-16,18-19,22H,17,20H2,1-2H3,(H,34,35)/b10-7+/t22-/m1/s1.
What are the key properties of (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid?
(2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid has a molecular weight of 480.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[(E)-3-[2-(4-methylbenzoyl)-4-phenylimidazol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59792843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).