5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

C19H22Cl3NO — CID 173364101

IUPAC5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=CC1C(Cl)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl3NO/c1-11(2)12(3)23-17(24)7-5-4-6-14-18(19(14)22)13-8-9-15(20)16(21)10-13/h4-12,14,18-19H,1-3H3,(H,23,24)
InChIKeySNEFJHGRXKHGJX-UHFFFAOYSA-N
MW386.75 g/mol
LogP5.59
Rot. Bonds6

About 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide

5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (PubChem CID 173364101) has the molecular formula C19H22Cl3NO and a molecular weight of 386.75 g/mol. Its IUPAC name is 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
PubChem CID173364101
Molecular FormulaC19H22Cl3NO
Molecular Weight386.75 g/mol
Exact Mass385.08
IUPAC Name5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide
SMILESCC(C)C(C)NC(=O)C=CC=CC1C(Cl)C1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl3NO/c1-11(2)12(3)23-17(24)7-5-4-6-14-18(19(14)22)13-8-9-15(20)16(21)10-13/h4-12,14,18-19H,1-3H3,(H,23,24)
InChIKeySNEFJHGRXKHGJX-UHFFFAOYSA-N
XLogP5.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.75
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The IUPAC name of 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide (CID 173364101) is 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide.
What is the SMILES notation for 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The canonical SMILES for 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is CC(C)C(C)NC(=O)C=CC=CC1C(Cl)C1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
The InChIKey is SNEFJHGRXKHGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3NO/c1-11(2)12(3)23-17(24)7-5-4-6-14-18(19(14)22)13-8-9-15(20)16(21)10-13/h4-12,14,18-19H,1-3H3,(H,23,24).
What are the key properties of 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide?
5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide has a molecular weight of 386.75 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-(3,4-dichlorophenyl)cyclopropyl]-N-(3-methylbutan-2-yl)penta-2,4-dienamide is sourced from PubChem (CID 173364101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).