[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate

C25H22N2O7 — CID 19207246

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(OC)ccc3oc2=O)c(OC)c1
InChIInChI=1S/C25H22N2O7/c1-4-9-27-23(28)17(14-26)10-15-5-7-21(22(11-15)32-3)34-25(30)19-13-16-12-18(31-2)6-8-20(16)33-24(19)29/h5-8,10-13H,4,9H2,1-3H3,(H,27,28)/b17-10+
InChIKeyCIJREMSMSSYKEL-LICLKQGHSA-N
MW462.46 g/mol
LogP3.46
Rot. Bonds8

About [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate (PubChem CID 19207246) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
PubChem CID19207246
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(OC)ccc3oc2=O)c(OC)c1
InChIInChI=1S/C25H22N2O7/c1-4-9-27-23(28)17(14-26)10-15-5-7-21(22(11-15)32-3)34-25(30)19-13-16-12-18(31-2)6-8-20(16)33-24(19)29/h5-8,10-13H,4,9H2,1-3H3,(H,27,28)/b17-10+
InChIKeyCIJREMSMSSYKEL-LICLKQGHSA-N
XLogP3.46
TPSA127.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate
CID 19207227
[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 2954125
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 1188804
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-oxochromene-3-carboxylate
CID 19212582
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-propylprop-2-enamide
CID 19183544
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 6-bromo-2-oxochromene-3-carboxylate
CID 19227465
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate (CID 19207246) is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate is CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2cc3cc(OC)ccc3oc2=O)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is CIJREMSMSSYKEL-LICLKQGHSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-4-9-27-23(28)17(14-26)10-15-5-7-21(22(11-15)32-3)34-25(30)19-13-16-12-18(31-2)6-8-20(16)33-24(19)29/h5-8,10-13H,4,9H2,1-3H3,(H,27,28)/b17-10+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate?
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 462.46 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 6-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19207246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).