[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate

C28H20N2O6 — CID 2954125

IUPAC[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C28H20N2O6/c1-34-25-14-19(13-21(16-29)26(31)30-17-18-7-3-2-4-8-18)11-12-24(25)36-28(33)22-15-20-9-5-6-10-23(20)35-27(22)32/h2-15H,17H2,1H3,(H,30,31)
InChIKeyFDRHWIRANWDGDH-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.24
Rot. Bonds7

About [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate

[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate (PubChem CID 2954125) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
PubChem CID2954125
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
SMILESCOc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C28H20N2O6/c1-34-25-14-19(13-21(16-29)26(31)30-17-18-7-3-2-4-8-18)11-12-24(25)36-28(33)22-15-20-9-5-6-10-23(20)35-27(22)32/h2-15H,17H2,1H3,(H,30,31)
InChIKeyFDRHWIRANWDGDH-UHFFFAOYSA-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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 19189300
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 1188804
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207246
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-phenylprop-2-enoate
CID 19178266
[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6172571
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 1193414
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
CID 19212582
(E)-N-benzyl-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 31389237
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19178269
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 17277714
[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-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate (CID 2954125) is [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate is COc1cc(C=C(C#N)C(=O)NCc2ccccc2)ccc1OC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
The InChIKey is FDRHWIRANWDGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-34-25-14-19(13-21(16-29)26(31)30-17-18-7-3-2-4-8-18)11-12-24(25)36-28(33)22-15-20-9-5-6-10-23(20)35-27(22)32/h2-15H,17H2,1H3,(H,30,31).
What are the key properties of [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate?
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate 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 [4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2954125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).