ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate

C18H16ClNO3 — CID 692627

IUPACethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C18H16ClNO3/c1-2-23-18(22)14-8-4-6-10-16(14)20-17(21)12-11-13-7-3-5-9-15(13)19/h3-12H,2H2,1H3,(H,20,21)/b12-11+
InChIKeyFDLZPEFISWDPFM-VAWYXSNFSA-N
MW329.78 g/mol
LogP4.17
Rot. Bonds5

About ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate

ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 692627) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
PubChem CID692627
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Nameethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C18H16ClNO3/c1-2-23-18(22)14-8-4-6-10-16(14)20-17(21)12-11-13-7-3-5-9-15(13)19/h3-12H,2H2,1H3,(H,20,21)/b12-11+
InChIKeyFDLZPEFISWDPFM-VAWYXSNFSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152083
3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 692550
(E)-3-(2-chlorophenyl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 5339096
(E)-3-(2-chlorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 692554
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
ethyl 5-chloro-4-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19229234
ethyl 2-[[4-(2-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 110428348
3-(2-chlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 966058
butyl 2-[[(E)-2-(2-chlorophenyl)ethenyl]carbamoylamino]benzoate
CID 108904666

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate (CID 692627) is ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is FDLZPEFISWDPFM-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-2-23-18(22)14-8-4-6-10-16(14)20-17(21)12-11-13-7-3-5-9-15(13)19/h3-12H,2H2,1H3,(H,20,21)/b12-11+.
What are the key properties of ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate?
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 329.78 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 692627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).