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

C18H15Cl2NO3 — CID 4181122

IUPACethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H15Cl2NO3/c1-2-24-18(23)13-4-3-5-14(11-13)21-17(22)9-7-12-6-8-15(19)16(20)10-12/h3-11H,2H2,1H3,(H,21,22)
InChIKeyDWWKYBSYIXCWMQ-UHFFFAOYSA-N
MW364.23 g/mol
LogP4.82
Rot. Bonds5

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

ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate (PubChem CID 4181122) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
PubChem CID4181122
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Nameethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H15Cl2NO3/c1-2-24-18(23)13-4-3-5-14(11-13)21-17(22)9-7-12-6-8-15(19)16(20)10-12/h3-11H,2H2,1H3,(H,21,22)
InChIKeyDWWKYBSYIXCWMQ-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 4-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4152115
ethyl 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 890217
ethyl 3-[3-(4-methoxyphenyl)prop-2-enoylamino]benzoate
CID 890216
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 29331413
ethyl 3-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4138200
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448
methyl 3-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]benzoate
CID 34059862
methyl 3-[3-(4-chlorophenyl)prop-2-enoylamino]benzoate
CID 692491
2-ethoxyethyl 3-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 19172042

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate (CID 4181122) is ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C=Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
The InChIKey is DWWKYBSYIXCWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-2-24-18(23)13-4-3-5-14(11-13)21-17(22)9-7-12-6-8-15(19)16(20)10-12/h3-11H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate?
ethyl 3-[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 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4181122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).