N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide

C14H16ClNO2 — CID 170500064

IUPACN-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C=CCCCl)cc1
InChIInChI=1S/C14H16ClNO2/c1-11(17)10-14(18)16-13-7-5-12(6-8-13)4-2-3-9-15/h2,4-8H,3,9-10H2,1H3,(H,16,18)
InChIKeyIOUGGQSQCXNXSJ-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.25
Rot. Bonds6

About N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide

N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide (PubChem CID 170500064) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
PubChem CID170500064
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC NameN-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc(C=CCCCl)cc1
InChIInChI=1S/C14H16ClNO2/c1-11(17)10-14(18)16-13-7-5-12(6-8-13)4-2-3-9-15/h2,4-8H,3,9-10H2,1H3,(H,16,18)
InChIKeyIOUGGQSQCXNXSJ-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-chlorobut-1-enyl)phenyl]acetamide
CID 170499596
N-[4-(4-acetamidobut-1-enyl)phenyl]-3-oxobutanamide
CID 170489616
N-[4-(4-bromobut-1-enyl)phenyl]-3-chloropropanamide
CID 170498333
N-[4-(4-aminobut-1-enyl)phenyl]-3-chloropropanamide
CID 170487803
N-[4-(3-bromoprop-1-enyl)phenyl]-3-chloropropanamide
CID 169476328
3-chloro-N-[4-(3-sulfanylprop-1-enyl)phenyl]propanamide
CID 169456060
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
3-oxo-N-[4-[[4-(3-oxobutanoylamino)phenyl]methyl]phenyl]butanamide
CID 4165564
3-oxo-N-phenylbutanamide
CID 161275903
9H-fluoren-9-ylmethyl N-[4-[4-(3-oxobutanoylamino)phenyl]but-3-enyl]carbamate
CID 170493193
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
(E)-N-[4-(chloromethyl)phenyl]-7-phenylhept-6-enamide
CID 174957132

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide?
The IUPAC name of N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide (CID 170500064) is N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide.
What is the SMILES notation for N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide?
The canonical SMILES for N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc(C=CCCCl)cc1.
What is the InChIKey of N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide?
The InChIKey is IOUGGQSQCXNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-11(17)10-14(18)16-13-7-5-12(6-8-13)4-2-3-9-15/h2,4-8H,3,9-10H2,1H3,(H,16,18).
What are the key properties of N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide?
N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide has a molecular weight of 265.74 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorobut-1-enyl)phenyl]-3-oxobutanamide is sourced from PubChem (CID 170500064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).