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

C23H19N3O5 — CID 134131587

IUPAC(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1
InChIInChI=1S/C23H19N3O5/c1-14(19-12-16-5-4-6-20(30-3)21(16)31-23(19)28)25-26-22(27)17(13-24)11-15-7-9-18(29-2)10-8-15/h4-12H,1-3H3,(H,26,27)/b17-11+,25-14+
InChIKeyPTILOKQLWSNBPP-UJENFFRMSA-N
MW417.42 g/mol
LogP3.26
Rot. Bonds6

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

(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 134131587) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID134131587
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1
InChIInChI=1S/C23H19N3O5/c1-14(19-12-16-5-4-6-20(30-3)21(16)31-23(19)28)25-26-22(27)17(13-24)11-15-7-9-18(29-2)10-8-15/h4-12H,1-3H3,(H,26,27)/b17-11+,25-14+
InChIKeyPTILOKQLWSNBPP-UJENFFRMSA-N
XLogP3.26
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.26
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': '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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide (CID 134131587) is (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is PTILOKQLWSNBPP-UJENFFRMSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-14(19-12-16-5-4-6-20(30-3)21(16)31-23(19)28)25-26-22(27)17(13-24)11-15-7-9-18(29-2)10-8-15/h4-12H,1-3H3,(H,26,27)/b17-11+,25-14+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 417.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 134131587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).