(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide

C19H22BrCl2NO — CID 19769989

IUPAC(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
SMILESCC(/C=C/C1CC1c1cc(Cl)c(Br)c(Cl)c1)=C\C(=O)NCC(C)C
InChIInChI=1S/C19H22BrCl2NO/c1-11(2)10-23-18(24)6-12(3)4-5-13-7-15(13)14-8-16(21)19(20)17(22)9-14/h4-6,8-9,11,13,15H,7,10H2,1-3H3,(H,23,24)/b5-4+,12-6+
InChIKeyFDLDIJCFXAUPLE-ICLXBRQCSA-N
MW431.20 g/mol
LogP6.13
Rot. Bonds6

About (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide

(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide (PubChem CID 19769989) has the molecular formula C19H22BrCl2NO and a molecular weight of 431.20 g/mol. Its IUPAC name is (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
PubChem CID19769989
Molecular FormulaC19H22BrCl2NO
Molecular Weight431.20 g/mol
Exact Mass429.03
IUPAC Name(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide
SMILESCC(/C=C/C1CC1c1cc(Cl)c(Br)c(Cl)c1)=C\C(=O)NCC(C)C
InChIInChI=1S/C19H22BrCl2NO/c1-11(2)10-23-18(24)6-12(3)4-5-13-7-15(13)14-8-16(21)19(20)17(22)9-14/h4-6,8-9,11,13,15H,7,10H2,1-3H3,(H,23,24)/b5-4+,12-6+
InChIKeyFDLDIJCFXAUPLE-ICLXBRQCSA-N
XLogP6.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.20
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide (CID 19769989) is (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide is CC(/C=C/C1CC1c1cc(Cl)c(Br)c(Cl)c1)=C\C(=O)NCC(C)C.
What is the InChIKey of (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
The InChIKey is FDLDIJCFXAUPLE-ICLXBRQCSA-N. The full InChI is InChI=1S/C19H22BrCl2NO/c1-11(2)10-23-18(24)6-12(3)4-5-13-7-15(13)14-8-16(21)19(20)17(22)9-14/h4-6,8-9,11,13,15H,7,10H2,1-3H3,(H,23,24)/b5-4+,12-6+.
What are the key properties of (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide?
(2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide has a molecular weight of 431.20 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-(4-bromo-3,5-dichlorophenyl)cyclopropyl]-3-methyl-N-(2-methylpropyl)penta-2,4-dienamide is sourced from PubChem (CID 19769989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).