(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C19H16BrClN2O2 — CID 126238297

IUPAC(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)cc(Br)c1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C19H16BrClN2O2/c20-17-11-16(21)10-14(18(17)24)9-15(12-22)19(25)23-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11,24H,4,7-8H2,(H,23,25)/b15-9-
InChIKeyOASLCFPZLFZEKE-DHDCSXOGSA-N
MW419.71 g/mol
LogP4.46
Rot. Bonds6

About (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126238297) has the molecular formula C19H16BrClN2O2 and a molecular weight of 419.71 g/mol. Its IUPAC name is (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126238297
Molecular FormulaC19H16BrClN2O2
Molecular Weight419.71 g/mol
Exact Mass418.01
IUPAC Name(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESN#C/C(=C/c1cc(Cl)cc(Br)c1O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C19H16BrClN2O2/c20-17-11-16(21)10-14(18(17)24)9-15(12-22)19(25)23-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11,24H,4,7-8H2,(H,23,25)/b15-9-
InChIKeyOASLCFPZLFZEKE-DHDCSXOGSA-N
XLogP4.46
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.71
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236058
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248876
3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 22683222
(Z)-2-cyano-3-(2-hydroxy-3-nitrophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244346
2-[4-bromo-2-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetic acid
CID 126258330
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126238297) is (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is N#C/C(=C/c1cc(Cl)cc(Br)c1O)C(=O)NCCCc1ccccc1.
What is the InChIKey of (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is OASLCFPZLFZEKE-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16BrClN2O2/c20-17-11-16(21)10-14(18(17)24)9-15(12-22)19(25)23-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11,24H,4,7-8H2,(H,23,25)/b15-9-.
What are the key properties of (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 419.71 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126238297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).