(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C22H17N3O7 — CID 155552854

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)ccc1O
InChIInChI=1S/C22H17N3O7/c1-11(19-20(28)15-5-4-14(26)9-17(15)32-22(19)30)24-25-21(29)13(10-23)7-12-3-6-16(27)18(8-12)31-2/h3-9,26-28H,1-2H3,(H,25,29)/b13-7+,24-11+
InChIKeyCPIPEIHFLNALLJ-YCDNDKDKSA-N
MW435.39 g/mol
LogP2.37
Rot. Bonds5

About (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 155552854) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID155552854
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)ccc1O
InChIInChI=1S/C22H17N3O7/c1-11(19-20(28)15-5-4-14(26)9-17(15)32-22(19)30)24-25-21(29)13(10-23)7-12-3-6-16(27)18(8-12)31-2/h3-9,26-28H,1-2H3,(H,25,29)/b13-7+,24-11+
InChIKeyCPIPEIHFLNALLJ-YCDNDKDKSA-N
XLogP2.37
TPSA165.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.37
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 155552854) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)N/N=C(\C)c2c(O)c3ccc(O)cc3oc2=O)ccc1O.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is CPIPEIHFLNALLJ-YCDNDKDKSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-11(19-20(28)15-5-4-14(26)9-17(15)32-22(19)30)24-25-21(29)13(10-23)7-12-3-6-16(27)18(8-12)31-2/h3-9,26-28H,1-2H3,(H,25,29)/b13-7+,24-11+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 435.39 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155552854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).