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

C21H14BrN3O5 — CID 155524397

IUPAC(E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(Br)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H14BrN3O5/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)24-25-20(28)13(10-23)8-12-2-4-14(22)5-3-12/h2-9,26-27H,1H3,(H,25,28)/b13-8+,24-11+
InChIKeyBDJPIHRGILSXJU-PQNKEMATSA-N
MW468.26 g/mol
LogP3.41
Rot. Bonds4

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

(E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide (PubChem CID 155524397) has the molecular formula C21H14BrN3O5 and a molecular weight of 468.26 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
PubChem CID155524397
Molecular FormulaC21H14BrN3O5
Molecular Weight468.26 g/mol
Exact Mass467.01
IUPAC Name(E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
SMILESC/C(=N\NC(=O)/C(C#N)=C/c1ccc(Br)cc1)c1c(O)c2ccc(O)cc2oc1=O
InChIInChI=1S/C21H14BrN3O5/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)24-25-20(28)13(10-23)8-12-2-4-14(22)5-3-12/h2-9,26-27H,1H3,(H,25,28)/b13-8+,24-11+
InChIKeyBDJPIHRGILSXJU-PQNKEMATSA-N
XLogP3.41
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.26
LogP ≤ 53.41
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)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide (CID 155524397) is (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide is C/C(=N\NC(=O)/C(C#N)=C/c1ccc(Br)cc1)c1c(O)c2ccc(O)cc2oc1=O.
What is the InChIKey of (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
The InChIKey is BDJPIHRGILSXJU-PQNKEMATSA-N. The full InChI is InChI=1S/C21H14BrN3O5/c1-11(18-19(27)16-7-6-15(26)9-17(16)30-21(18)29)24-25-20(28)13(10-23)8-12-2-4-14(22)5-3-12/h2-9,26-27H,1H3,(H,25,28)/b13-8+,24-11+.
What are the key properties of (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
(E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide has a molecular weight of 468.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-2-cyano-N-[(E)-1-(4,7-dihydroxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide is sourced from PubChem (CID 155524397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).