methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate

C19H18ClNO4 — CID 29454929

IUPACmethyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOc1ccccc1/C=C/C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-3-25-17-7-5-4-6-13(17)9-11-18(22)21-16-12-14(19(23)24-2)8-10-15(16)20/h4-12H,3H2,1-2H3,(H,21,22)/b11-9+
InChIKeyVGVLPTHCWMQKFI-PKNBQFBNSA-N
MW359.81 g/mol
LogP4.18
Rot. Bonds6

About methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate

methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 29454929) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID29454929
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Namemethyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCOc1ccccc1/C=C/C(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C19H18ClNO4/c1-3-25-17-7-5-4-6-13(17)9-11-18(22)21-16-12-14(19(23)24-2)8-10-15(16)20/h4-12H,3H2,1-2H3,(H,21,22)/b11-9+
InChIKeyVGVLPTHCWMQKFI-PKNBQFBNSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate 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

N-(4-chloro-2,5-dimethoxyphenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 5226614
ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19229234
(E)-3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 5339096
3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 692550
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
methyl 4-[3-(2-ethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 78687366
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 45426859
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 8909985
3-(2-ethoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 3562949
N-(4-bromo-2-fluorophenyl)-3-(2-ethoxyphenyl)prop-2-enamide
CID 75997090

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate (CID 29454929) is methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate is CCOc1ccccc1/C=C/C(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is VGVLPTHCWMQKFI-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-3-25-17-7-5-4-6-13(17)9-11-18(22)21-16-12-14(19(23)24-2)8-10-15(16)20/h4-12H,3H2,1-2H3,(H,21,22)/b11-9+.
What are the key properties of methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 359.81 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 29454929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).