5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

C19H23BrClNO — CID 54405096

IUPAC5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C19H23BrClNO/c1-12(2)13(3)22-19(23)7-5-4-6-14-10-16(14)15-8-9-18(21)17(20)11-15/h4-9,11-14,16H,10H2,1-3H3,(H,22,23)/t13?,14-,16-/m1/s1
InChIKeyVQDFRJSYEREBNW-IGLHTZBQSA-N
MW396.76 g/mol
LogP5.48
Rot. Bonds6

About 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 54405096) has the molecular formula C19H23BrClNO and a molecular weight of 396.76 g/mol. Its IUPAC name is 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID54405096
Molecular FormulaC19H23BrClNO
Molecular Weight396.76 g/mol
Exact Mass395.07
IUPAC Name5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C19H23BrClNO/c1-12(2)13(3)22-19(23)7-5-4-6-14-10-16(14)15-8-9-18(21)17(20)11-15/h4-9,11-14,16H,10H2,1-3H3,(H,22,23)/t13?,14-,16-/m1/s1
InChIKeyVQDFRJSYEREBNW-IGLHTZBQSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.76
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3E,5E,6Z)-8-(3-bromo-4-chlorophenyl)-5-ethylidene-6,9,9,9-tetrafluoro-2-methylidene-3-(trifluoromethyl)nona-3,6-dienoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)cyclopropane-1-carboxamide
CID 156076553
(2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 17944238
(2E,4E)-5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 18651181
(2E,4E)-5-[2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 19769949
(2E,4E)-5-[2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 19769966
(2E,4E)-5-[2-(4-chlorophenyl)-1-methylcyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 19769971
(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 19769989
(2E,4E)-5-[2-(4-bromophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 19769990
(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 19770027
5-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)hexa-2,4-dienamide
CID 53825991
5-[(1S,2R)-2-(4-bromo-3-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
CID 54204500
5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
CID 54274118

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 54405096) is 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)C=CC=C[C@@H]1C[C@H]1c1ccc(Cl)c(Br)c1.
What is the InChIKey of 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is VQDFRJSYEREBNW-IGLHTZBQSA-N. The full InChI is InChI=1S/C19H23BrClNO/c1-12(2)13(3)22-19(23)7-5-4-6-14-10-16(14)15-8-9-18(21)17(20)11-15/h4-9,11-14,16H,10H2,1-3H3,(H,22,23)/t13?,14-,16-/m1/s1.
What are the key properties of 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide has a molecular weight of 396.76 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-2-(3-bromo-4-chlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 54405096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).