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

C21H15N3O5 — CID 155568074

IUPAC(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H15N3O5/c1-12(18-19(26)16-8-7-15(25)10-17(16)29-21(18)28)23-24-20(27)14(11-22)9-13-5-3-2-4-6-13/h2-10,25-26H,1H3,(H,24,27)/b14-9+,23-12+
InChIKeyALHRZYPGRGJZMI-QRVCWEBESA-N
MW389.37 g/mol
LogP2.65
Rot. Bonds4

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

(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide (PubChem CID 155568074) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide
PubChem CID155568074
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H15N3O5/c1-12(18-19(26)16-8-7-15(25)10-17(16)29-21(18)28)23-24-20(27)14(11-22)9-13-5-3-2-4-6-13/h2-10,25-26H,1H3,(H,24,27)/b14-9+,23-12+
InChIKeyALHRZYPGRGJZMI-QRVCWEBESA-N
XLogP2.65
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.65
H-Bond Donors ≤ 53
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-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide (CID 155568074) is (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1ccccc1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide?
The InChIKey is ALHRZYPGRGJZMI-QRVCWEBESA-N. The full InChI is InChI=1S/C21H15N3O5/c1-12(18-19(26)16-8-7-15(25)10-17(16)29-21(18)28)23-24-20(27)14(11-22)9-13-5-3-2-4-6-13/h2-10,25-26H,1H3,(H,24,27)/b14-9+,23-12+.
What are the key properties of (E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]-3-phenylprop-2-enamide has a molecular weight of 389.37 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-phenylprop-2-enamide is sourced from PubChem (CID 155568074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).