ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate

C19H16Cl3NO4 — CID 19227052

IUPACethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C19H16Cl3NO4/c1-3-27-19(25)12-9-15(22)16(10-17(12)26-2)23-18(24)7-5-11-4-6-13(20)14(21)8-11/h4-10H,3H2,1-2H3,(H,23,24)/b7-5+
InChIKeyQQYXXHYAIWGELD-FNORWQNLSA-N
MW428.70 g/mol
LogP5.48
Rot. Bonds6

About ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate

ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate (PubChem CID 19227052) has the molecular formula C19H16Cl3NO4 and a molecular weight of 428.70 g/mol. Its IUPAC name is ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
PubChem CID19227052
Molecular FormulaC19H16Cl3NO4
Molecular Weight428.70 g/mol
Exact Mass427.01
IUPAC Nameethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C19H16Cl3NO4/c1-3-27-19(25)12-9-15(22)16(10-17(12)26-2)23-18(24)7-5-11-4-6-13(20)14(21)8-11/h4-10H,3H2,1-2H3,(H,23,24)/b7-5+
InChIKeyQQYXXHYAIWGELD-FNORWQNLSA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate 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

ethyl 5-chloro-2-methoxy-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19226877
ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19229234
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 5-chloro-2-methoxy-4-[(4-methylbenzoyl)amino]benzoate
CID 19226546
methyl 5-chloro-4-[3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoylamino]-2-methoxybenzoate
CID 4691963
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
CID 1183481
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
ethyl 5-chloro-4-[(3-fluorobenzoyl)amino]-2-methoxybenzoate
CID 19229022

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
The IUPAC name of ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate (CID 19227052) is ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
The canonical SMILES for ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate is CCOC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
The InChIKey is QQYXXHYAIWGELD-FNORWQNLSA-N. The full InChI is InChI=1S/C19H16Cl3NO4/c1-3-27-19(25)12-9-15(22)16(10-17(12)26-2)23-18(24)7-5-11-4-6-13(20)14(21)8-11/h4-10H,3H2,1-2H3,(H,23,24)/b7-5+.
What are the key properties of ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate?
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate has a molecular weight of 428.70 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 19227052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).