(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide

C17H12BrClN2O2 — CID 46371034

IUPAC(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C17H12BrClN2O2/c18-14-4-5-16(22)12(8-14)7-13(9-20)17(23)21-10-11-2-1-3-15(19)6-11/h1-8,22H,10H2,(H,21,23)/b13-7+
InChIKeyOOZJALHAIPMZEW-NTUHNPAUSA-N
MW391.65 g/mol
LogP4.03
Rot. Bonds4

About (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide

(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide (PubChem CID 46371034) has the molecular formula C17H12BrClN2O2 and a molecular weight of 391.65 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
PubChem CID46371034
Molecular FormulaC17H12BrClN2O2
Molecular Weight391.65 g/mol
Exact Mass389.98
IUPAC Name(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
SMILESN#C/C(=C\c1cc(Br)ccc1O)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C17H12BrClN2O2/c18-14-4-5-16(22)12(8-14)7-13(9-20)17(23)21-10-11-2-1-3-15(19)6-11/h1-8,22H,10H2,(H,21,23)/b13-7+
InChIKeyOOZJALHAIPMZEW-NTUHNPAUSA-N
XLogP4.03
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6259214
[2-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-4-bromophenyl] 4-chlorobenzenesulfonate
CID 126069407
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl chloride
CID 39255868
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 7480967
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-N-benzyl-2-cyano-3-[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126064588
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238297
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide (CID 46371034) is (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide is N#C/C(=C\c1cc(Br)ccc1O)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
The InChIKey is OOZJALHAIPMZEW-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H12BrClN2O2/c18-14-4-5-16(22)12(8-14)7-13(9-20)17(23)21-10-11-2-1-3-15(19)6-11/h1-8,22H,10H2,(H,21,23)/b13-7+.
What are the key properties of (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide?
(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide has a molecular weight of 391.65 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 46371034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).