2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

C24H20ClNO5 — CID 4772635

IUPAC2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H20ClNO5/c1-30-21-14-17(12-19(25)22(21)31-15-16-8-4-2-5-9-16)13-20(24(28)29)26-23(27)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyOFRBVGZRLNDERH-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.78
Rot. Bonds8

About 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 4772635) has the molecular formula C24H20ClNO5 and a molecular weight of 437.88 g/mol. Its IUPAC name is 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID4772635
Molecular FormulaC24H20ClNO5
Molecular Weight437.88 g/mol
Exact Mass437.10
IUPAC Name2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C24H20ClNO5/c1-30-21-14-17(12-19(25)22(21)31-15-16-8-4-2-5-9-16)13-20(24(28)29)26-23(27)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29)
InChIKeyOFRBVGZRLNDERH-UHFFFAOYSA-N
XLogP4.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6209986
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 4768678
(E)-2-benzamido-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210109
(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
2-benzamido-3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4768829
(E)-2-benzamido-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
(E)-2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 6209696
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(E)-2-benzamido-3-(3-methoxy-4-phenylmethoxyphenyl)-3-tritioprop-2-enoic acid
CID 15450009
(E)-2-acetamido-3-[3-chloro-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6210619
2-benzamido-3-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768835

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 4772635) is 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is COc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is OFRBVGZRLNDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO5/c1-30-21-14-17(12-19(25)22(21)31-15-16-8-4-2-5-9-16)13-20(24(28)29)26-23(27)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 437.88 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 4772635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).