[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate

C27H23ClN2O5 — CID 17277714

IUPAC[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccc(OC)cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C27H23ClN2O5/c1-3-34-25-15-19(10-13-24(25)35-27(32)22-6-4-5-7-23(22)28)14-20(16-29)26(31)30-17-18-8-11-21(33-2)12-9-18/h4-15H,3,17H2,1-2H3,(H,30,31)/b20-14+
InChIKeyYFMWPRPDZPMTAY-XSFVSMFZSA-N
MW490.94 g/mol
LogP5.19
Rot. Bonds9

About [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate

[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate (PubChem CID 17277714) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
PubChem CID17277714
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccc(OC)cc2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C27H23ClN2O5/c1-3-34-25-15-19(10-13-24(25)35-27(32)22-6-4-5-7-23(22)28)14-20(16-29)26(31)30-17-18-8-11-21(33-2)12-9-18/h4-15H,3,17H2,1-2H3,(H,30,31)/b20-14+
InChIKeyYFMWPRPDZPMTAY-XSFVSMFZSA-N
XLogP5.19
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.19
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 3297681
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 2349503
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate
CID 19195088
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate (CID 17277714) is [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccc(OC)cc2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The InChIKey is YFMWPRPDZPMTAY-XSFVSMFZSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-3-34-25-15-19(10-13-24(25)35-27(32)22-6-4-5-7-23(22)28)14-20(16-29)26(31)30-17-18-8-11-21(33-2)12-9-18/h4-15H,3,17H2,1-2H3,(H,30,31)/b20-14+.
What are the key properties of [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate?
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate has a molecular weight of 490.94 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 17277714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).