N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide

C21H27Cl2NO — CID 20834604

IUPACN-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide
SMILESCC1CC/C=C\CC/C=C\CCC1CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2NO/c1-16-10-8-6-4-2-3-5-7-9-11-17(16)14-21(25)24-18-12-13-19(22)20(23)15-18/h4-7,12-13,15-17H,2-3,8-11,14H2,1H3,(H,24,25)/b6-4-,7-5-
InChIKeyFWYAWHVQUBCRSV-PEPZGXQESA-N
MW380.36 g/mol
LogP7.04
Rot. Bonds3

About N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide

N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide (PubChem CID 20834604) has the molecular formula C21H27Cl2NO and a molecular weight of 380.36 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide
PubChem CID20834604
Molecular FormulaC21H27Cl2NO
Molecular Weight380.36 g/mol
Exact Mass379.15
IUPAC NameN-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide
SMILESCC1CC/C=C\CC/C=C\CCC1CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H27Cl2NO/c1-16-10-8-6-4-2-3-5-7-9-11-17(16)14-21(25)24-18-12-13-19(22)20(23)15-18/h4-7,12-13,15-17H,2-3,8-11,14H2,1H3,(H,24,25)/b6-4-,7-5-
InChIKeyFWYAWHVQUBCRSV-PEPZGXQESA-N
XLogP7.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.36
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide (CID 20834604) is N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide is CC1CC/C=C\CC/C=C\CCC1CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide?
The InChIKey is FWYAWHVQUBCRSV-PEPZGXQESA-N. The full InChI is InChI=1S/C21H27Cl2NO/c1-16-10-8-6-4-2-3-5-7-9-11-17(16)14-21(25)24-18-12-13-19(22)20(23)15-18/h4-7,12-13,15-17H,2-3,8-11,14H2,1H3,(H,24,25)/b6-4-,7-5-.
What are the key properties of N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide?
N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide has a molecular weight of 380.36 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(4Z,8Z)-12-methylcyclododeca-4,8-dien-1-yl]acetamide is sourced from PubChem (CID 20834604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).