4-chloro-N-(4-heptylphenyl)-3-oxobutanamide

C17H24ClNO2 — CID 86085625

IUPAC4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
SMILESCCCCCCCc1ccc(NC(=O)CC(=O)CCl)cc1
InChIInChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-17(21)12-16(20)13-18/h8-11H,2-7,12-13H2,1H3,(H,19,21)
InChIKeyKNZMKSNMOFXNBC-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.34
Rot. Bonds10

About 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide

4-chloro-N-(4-heptylphenyl)-3-oxobutanamide (PubChem CID 86085625) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide.

Molecular Properties

Compound Name4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
PubChem CID86085625
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name4-chloro-N-(4-heptylphenyl)-3-oxobutanamide
SMILESCCCCCCCc1ccc(NC(=O)CC(=O)CCl)cc1
InChIInChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-17(21)12-16(20)13-18/h8-11H,2-7,12-13H2,1H3,(H,19,21)
InChIKeyKNZMKSNMOFXNBC-UHFFFAOYSA-N
XLogP4.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-heptylphenyl)heptanamide
CID 101077737
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
N-(4-butoxyphenyl)-4-chloro-3-oxobutanamide
CID 86085485
2-(methylamino)-N-(4-pentylphenyl)acetamide
CID 61249144
1-(4-heptylphenyl)-3-propylurea
CID 142021842
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
N'-(4-dodecylphenyl)oxamide
CID 118096540
N-(4-tetradecylphenyl)undec-2-enamide
CID 167433428
N-(4-octylphenyl)undec-2-enamide
CID 167433429
1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
CID 12985368
N-(4-dodecylphenyl)-2-methylprop-2-enamide
CID 58819798

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide?
The IUPAC name of 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide (CID 86085625) is 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide.
What is the SMILES notation for 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide?
The canonical SMILES for 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide is CCCCCCCc1ccc(NC(=O)CC(=O)CCl)cc1.
What is the InChIKey of 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide?
The InChIKey is KNZMKSNMOFXNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-17(21)12-16(20)13-18/h8-11H,2-7,12-13H2,1H3,(H,19,21).
What are the key properties of 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide?
4-chloro-N-(4-heptylphenyl)-3-oxobutanamide has a molecular weight of 309.84 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-heptylphenyl)-3-oxobutanamide is sourced from PubChem (CID 86085625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).