ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate

C18H15Cl2NO3 — CID 4152115

IUPACethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H15Cl2NO3/c1-2-24-18(23)13-5-7-14(8-6-13)21-17(22)10-4-12-3-9-15(19)16(20)11-12/h3-11H,2H2,1H3,(H,21,22)
InChIKeyLTYCRWDXHUGYNY-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.82
Rot. Bonds5

About ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate

ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate (PubChem CID 4152115) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
PubChem CID4152115
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Nameethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H15Cl2NO3/c1-2-24-18(23)13-5-7-14(8-6-13)21-17(22)10-4-12-3-9-15(19)16(20)11-12/h3-11H,2H2,1H3,(H,21,22)
InChIKeyLTYCRWDXHUGYNY-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 54.82
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 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
ethyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 766245
ethyl 4-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]benzoate
CID 766243
4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-diethylbenzamide
CID 8503699
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
ethyl 4-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]benzoate
CID 1223826
ethyl 5-chloro-4-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-2-methoxybenzoate
CID 19227052
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate (CID 4152115) is ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is LTYCRWDXHUGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-2-24-18(23)13-5-7-14(8-6-13)21-17(22)10-4-12-3-9-15(19)16(20)11-12/h3-11H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate has a molecular weight of 364.23 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4152115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).