2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate

C19H14ClN2O5- — CID 2208598

IUPAC2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H15ClN2O5/c1-26-17-9-12(2-7-16(17)27-11-18(23)24)8-13(10-21)19(25)22-15-5-3-14(20)4-6-15/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/p-1/b13-8+
InChIKeyXBIRTLNDSBEWLG-MDWZMJQESA-M
MW385.78 g/mol
LogP2.02
Rot. Bonds7

About 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate

2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (PubChem CID 2208598) has the molecular formula C19H14ClN2O5- and a molecular weight of 385.78 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
PubChem CID2208598
Molecular FormulaC19H14ClN2O5-
Molecular Weight385.78 g/mol
Exact Mass385.06
IUPAC Name2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)[O-]
InChIInChI=1S/C19H15ClN2O5/c1-26-17-9-12(2-7-16(17)27-11-18(23)24)8-13(10-21)19(25)22-15-5-3-14(20)4-6-15/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/p-1/b13-8+
InChIKeyXBIRTLNDSBEWLG-MDWZMJQESA-M
XLogP2.02
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 52.02
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

2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126230013
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 8001928
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276954
(E)-2-cyano-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 2170838
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate (CID 2208598) is 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
The InChIKey is XBIRTLNDSBEWLG-MDWZMJQESA-M. The full InChI is InChI=1S/C19H15ClN2O5/c1-26-17-9-12(2-7-16(17)27-11-18(23)24)8-13(10-21)19(25)22-15-5-3-14(20)4-6-15/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/p-1/b13-8+.
What are the key properties of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate?
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate has a molecular weight of 385.78 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 2208598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).