2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid

C20H20ClNO5 — CID 4768678

IUPAC2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C20H20ClNO5/c1-3-26-17-12-13(10-15(21)18(17)27-4-2)11-16(20(24)25)22-19(23)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMOJIBLUATKVYNX-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.99
Rot. Bonds8

About 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid

2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid (PubChem CID 4768678) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
PubChem CID4768678
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Name2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
SMILESCCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCC
InChIInChI=1S/C20H20ClNO5/c1-3-26-17-12-13(10-15(21)18(17)27-4-2)11-16(20(24)25)22-19(23)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyMOJIBLUATKVYNX-UHFFFAOYSA-N
XLogP3.99
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.99
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-4,5-diethoxyphenyl)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-acetamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid
CID 6209529
(E)-2-benzamido-3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210168
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635
(E)-2-acetamido-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 6209537
(E)-2-benzamido-3-(3-ethoxy-5-iodo-4-propoxyphenyl)prop-2-enoic acid
CID 6209924
(E)-2-benzamido-3-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 6210203
(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-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 6209896
2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]prop-2-enoic acid
CID 4769013
(E)-2-benzamido-3-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoic acid
CID 6210153
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-phenylprop-2-enoic acid
CID 22681917
(E)-2-benzamido-3-[4-[(2-bromophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 6210094

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid (CID 4768678) is 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid is CCOc1cc(C=C(NC(=O)c2ccccc2)C(=O)O)cc(Cl)c1OCC.
What is the InChIKey of 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
The InChIKey is MOJIBLUATKVYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-3-26-17-12-13(10-15(21)18(17)27-4-2)11-16(20(24)25)22-19(23)14-8-6-5-7-9-14/h5-12H,3-4H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid?
2-benzamido-3-(3-chloro-4,5-diethoxyphenyl)prop-2-enoic acid has a molecular weight of 389.84 g/mol, XLogP of 3.99, 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-4,5-diethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 4768678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).