N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide

C25H24BrClN2O2 — CID 143134909

IUPACN-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide
SMILESC=C1C(Br)=CC=CN1/C=C(\C)c1ccc(C[C@@H](C)NC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H24BrClN2O2/c1-16(15-29-12-4-5-22(26)18(29)3)20-8-6-19(7-9-20)13-17(2)28-25(31)21-10-11-24(30)23(27)14-21/h4-12,14-15,17,30H,3,13H2,1-2H3,(H,28,31)/b16-15+/t17-/m1/s1
InChIKeyMNGFKWCOGPLXPJ-INFVRCAFSA-N
MW499.84 g/mol
LogP6.39
Rot. Bonds6

About N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide

N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide (PubChem CID 143134909) has the molecular formula C25H24BrClN2O2 and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide
PubChem CID143134909
Molecular FormulaC25H24BrClN2O2
Molecular Weight499.84 g/mol
Exact Mass498.07
IUPAC NameN-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide
SMILESC=C1C(Br)=CC=CN1/C=C(\C)c1ccc(C[C@@H](C)NC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C25H24BrClN2O2/c1-16(15-29-12-4-5-22(26)18(29)3)20-8-6-19(7-9-20)13-17(2)28-25(31)21-10-11-24(30)23(27)14-21/h4-12,14-15,17,30H,3,13H2,1-2H3,(H,28,31)/b16-15+/t17-/m1/s1
InChIKeyMNGFKWCOGPLXPJ-INFVRCAFSA-N
XLogP6.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(2R)-1-[4-(1-ethoxyethenyl)phenyl]propan-2-yl]-4-hydroxybenzamide
CID 89135169
N-(1-bromo-4-methylpentan-2-yl)-3-chloro-4-hydroxybenzamide
CID 114311603
N-[1-(4-bromophenyl)ethyl]-3-chloro-4-hydroxybenzamide
CID 47097730
2,3-dichloro-4-(1-ethyl-2,3-dimethylcyclopropyl)-N-[(2S)-4-hydroxy-1-[4-[(E)-1-(3-methyl-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]butan-2-yl]benzamide;propane
CID 143134853
3-chloro-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
CID 75390611
methyl 2-[(3-chloro-4-hydroxybenzoyl)amino]propanoate
CID 60654193
3,4-dichloro-N-[(2S)-1-(4-phenylmethoxyphenyl)propan-2-yl]benzamide
CID 70988226
3,4-dichloro-N-[(2S)-4-methylpentan-2-yl]benzamide
CID 59897100
3-chloro-N-(1-cyclopropylethyl)-4-hydroxybenzamide
CID 42919481
4-acetamido-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]benzamide
CID 97236104
3-chloro-N-hexan-3-yl-4-hydroxybenzamide
CID 62046987
2-bromo-N-[1-(4-chlorophenyl)propan-2-yl]-5-methylbenzamide
CID 81109562

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide (CID 143134909) is N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide is C=C1C(Br)=CC=CN1/C=C(\C)c1ccc(C[C@@H](C)NC(=O)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide?
The InChIKey is MNGFKWCOGPLXPJ-INFVRCAFSA-N. The full InChI is InChI=1S/C25H24BrClN2O2/c1-16(15-29-12-4-5-22(26)18(29)3)20-8-6-19(7-9-20)13-17(2)28-25(31)21-10-11-24(30)23(27)14-21/h4-12,14-15,17,30H,3,13H2,1-2H3,(H,28,31)/b16-15+/t17-/m1/s1.
What are the key properties of N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide?
N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide has a molecular weight of 499.84 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(E)-1-(3-bromo-2-methylidene-1-pyridinyl)prop-1-en-2-yl]phenyl]propan-2-yl]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 143134909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).