(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid

C30H29ClN2O3 — CID 15144937

IUPAC(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccc(Oc3ccccc3)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C30H29ClN2O3/c1-2-3-16-29-32-20-25(33(29)21-23-11-7-8-15-28(23)31)19-24(30(34)35)17-22-10-9-14-27(18-22)36-26-12-5-4-6-13-26/h4-15,18-20H,2-3,16-17,21H2,1H3,(H,34,35)/b24-19+
InChIKeyWEVNTHMLXUOYGL-LYBHJNIJSA-N
MW501.03 g/mol
LogP7.43
Rot. Bonds11

About (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid

(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid (PubChem CID 15144937) has the molecular formula C30H29ClN2O3 and a molecular weight of 501.03 g/mol. Its IUPAC name is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid
PubChem CID15144937
Molecular FormulaC30H29ClN2O3
Molecular Weight501.03 g/mol
Exact Mass500.19
IUPAC Name(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(/C=C(\Cc2cccc(Oc3ccccc3)c2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C30H29ClN2O3/c1-2-3-16-29-32-20-25(33(29)21-23-11-7-8-15-28(23)31)19-24(30(34)35)17-22-10-9-14-27(18-22)36-26-12-5-4-6-13-26/h4-15,18-20H,2-3,16-17,21H2,1H3,(H,34,35)/b24-19+
InChIKeyWEVNTHMLXUOYGL-LYBHJNIJSA-N
XLogP7.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid (CID 15144937) is (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid is CCCCc1ncc(/C=C(\Cc2cccc(Oc3ccccc3)c2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid?
The InChIKey is WEVNTHMLXUOYGL-LYBHJNIJSA-N. The full InChI is InChI=1S/C30H29ClN2O3/c1-2-3-16-29-32-20-25(33(29)21-23-11-7-8-15-28(23)31)19-24(30(34)35)17-22-10-9-14-27(18-22)36-26-12-5-4-6-13-26/h4-15,18-20H,2-3,16-17,21H2,1H3,(H,34,35)/b24-19+.
What are the key properties of (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid?
(E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid has a molecular weight of 501.03 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-[(3-phenoxyphenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 15144937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).