ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate

C18H16ClNO3 — CID 838209

IUPACethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C18H16ClNO3/c1-2-23-18(22)14-9-10-15(19)16(12-14)20-17(21)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,20,21)
InChIKeyQRRLKWBUROOTFJ-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate

ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate (PubChem CID 838209) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
PubChem CID838209
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Nameethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
SMILESCCOC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccccc2)c1
InChIInChI=1S/C18H16ClNO3/c1-2-23-18(22)14-9-10-15(19)16(12-14)20-17(21)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,20,21)
InChIKeyQRRLKWBUROOTFJ-UHFFFAOYSA-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

4-chloro-N-phenyl-3-(3-phenylprop-2-enoylamino)benzamide
CID 1228214
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
methyl 4-chloro-3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 29454929
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
ethyl 4-chloro-3-[[3-(2-chloro-5-ethoxycarbonylanilino)-2-methyl-3-oxopropanoyl]amino]benzoate
CID 20719550
4-chloro-3-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54192223
(E)-N-(2,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227087
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
(E)-N-[4,5-dimethyl-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-3-phenylprop-2-enamide
CID 14597871
ethyl 4-chloro-3-(pyridine-4-carbonylamino)benzoate
CID 7311998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate?
The IUPAC name of ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate (CID 838209) is ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate.
What is the SMILES notation for ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate?
The canonical SMILES for ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate is CCOC(=O)c1ccc(Cl)c(NC(=O)C=Cc2ccccc2)c1.
What is the InChIKey of ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate?
The InChIKey is QRRLKWBUROOTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-2-23-18(22)14-9-10-15(19)16(12-14)20-17(21)11-8-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate?
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)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 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate is sourced from PubChem (CID 838209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).