[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C28H20N2O6 — CID 19185499

IUPAC[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C28H20N2O6/c1-34-22-10-7-18(8-11-22)13-21(16-29)27(32)35-23-12-9-20-14-24(28(33)36-25(20)15-23)26(31)30-17-19-5-3-2-4-6-19/h2-15H,17H2,1H3,(H,30,31)/b21-13+
InChIKeyIEAALUHTOXLESX-FYJGNVAPSA-N
MW480.48 g/mol
LogP4.24
Rot. Bonds7

About [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 19185499) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID19185499
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1
InChIInChI=1S/C28H20N2O6/c1-34-22-10-7-18(8-11-22)13-21(16-29)27(32)35-23-12-9-20-14-24(28(33)36-25(20)15-23)26(31)30-17-19-5-3-2-4-6-19/h2-15H,17H2,1H3,(H,30,31)/b21-13+
InChIKeyIEAALUHTOXLESX-FYJGNVAPSA-N
XLogP4.24
TPSA118.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 3-methoxybenzoate
CID 19185467
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 19186540
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoate
CID 19186599
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19185477
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19185487
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19185475
(3-carbamoyl-2-oxochromen-7-yl) (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19186573
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
[3-(cyclohexylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19186578
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] 2-(4-ethoxyphenoxy)acetate
CID 19185577
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 19185499) is [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)Oc2ccc3cc(C(=O)NCc4ccccc4)c(=O)oc3c2)cc1.
What is the InChIKey of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is IEAALUHTOXLESX-FYJGNVAPSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-34-22-10-7-18(8-11-22)13-21(16-29)27(32)35-23-12-9-20-14-24(28(33)36-25(20)15-23)26(31)30-17-19-5-3-2-4-6-19/h2-15H,17H2,1H3,(H,30,31)/b21-13+.
What are the key properties of [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 480.48 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19185499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).