ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate

C15H15ClN2O4 — CID 46231354

IUPACethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)OCC)c(Cl)c1
InChIInChI=1S/C15H15ClN2O4/c1-3-21-14(19)10(8-17)9-18-11-5-6-12(13(16)7-11)15(20)22-4-2/h5-7,9,18H,3-4H2,1-2H3/b10-9-
InChIKeyCOCDDTMWFJEYMN-KTKRTIGZSA-N
MW322.75 g/mol
LogP2.90
Rot. Bonds6

About ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate

ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 46231354) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
PubChem CID46231354
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Nameethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)OCC)c(Cl)c1
InChIInChI=1S/C15H15ClN2O4/c1-3-21-14(19)10(8-17)9-18-11-5-6-12(13(16)7-11)15(20)22-4-2/h5-7,9,18H,3-4H2,1-2H3/b10-9-
InChIKeyCOCDDTMWFJEYMN-KTKRTIGZSA-N
XLogP2.90
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108821672
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate (CID 46231354) is ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)/C(C#N)=C\Nc1ccc(C(=O)OCC)c(Cl)c1.
What is the InChIKey of ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is COCDDTMWFJEYMN-KTKRTIGZSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c1-3-21-14(19)10(8-17)9-18-11-5-6-12(13(16)7-11)15(20)22-4-2/h5-7,9,18H,3-4H2,1-2H3/b10-9-.
What are the key properties of ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate?
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 322.75 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 46231354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).