(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C25H23N3O7 — CID 134131055

IUPAC(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc(OC)c1OC
InChIInChI=1S/C25H23N3O7/c1-14(18-12-16-7-6-8-19(31-2)22(16)35-25(18)30)27-28-24(29)17(13-26)9-15-10-20(32-3)23(34-5)21(11-15)33-4/h6-12H,1-5H3,(H,28,29)/b17-9+,27-14+
InChIKeyKSDNSNPWIUFUMR-CRWVLCMVSA-N
MW477.47 g/mol
LogP3.27
Rot. Bonds8

About (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 134131055) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID134131055
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc(OC)c1OC
InChIInChI=1S/C25H23N3O7/c1-14(18-12-16-7-6-8-19(31-2)22(16)35-25(18)30)27-28-24(29)17(13-26)9-15-10-20(32-3)23(34-5)21(11-15)33-4/h6-12H,1-5H3,(H,28,29)/b17-9+,27-14+
InChIKeyKSDNSNPWIUFUMR-CRWVLCMVSA-N
XLogP3.27
TPSA132.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
CID 134130358
(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 134131587
2-cyano-N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]acetamide
CID 135433194
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxyphenyl)prop-2-enamide
CID 155552118
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 155562874
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 155512793
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155530467
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 155552854
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide
CID 155568074
4-[(8-Methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-6-phenylpyridazin-3-ol
CID 60180520
3-(4-methoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyridazin-6-one
CID 155815094
3-[(E)-2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethenyl]-4-methyl-6-oxo-1H-pyridazine-5-carbonitrile
CID 8417034

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 134131055) is (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc(OC)c1OC.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is KSDNSNPWIUFUMR-CRWVLCMVSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-14(18-12-16-7-6-8-19(31-2)22(16)35-25(18)30)27-28-24(29)17(13-26)9-15-10-20(32-3)23(34-5)21(11-15)33-4/h6-12H,1-5H3,(H,28,29)/b17-9+,27-14+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 477.47 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 134131055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).