N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide

C13H16ClNO2 — CID 170488539

IUPACN-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
SMILESCOc1ccc(Cl)cc1C=CCCNC(C)=O
InChIInChI=1S/C13H16ClNO2/c1-10(16)15-8-4-3-5-11-9-12(14)6-7-13(11)17-2/h3,5-7,9H,4,8H2,1-2H3,(H,15,16)
InChIKeyCDUKAENIUMYQJJ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.89
Rot. Bonds5

About N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide

N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide (PubChem CID 170488539) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
PubChem CID170488539
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide
SMILESCOc1ccc(Cl)cc1C=CCCNC(C)=O
InChIInChI=1S/C13H16ClNO2/c1-10(16)15-8-4-3-5-11-9-12(14)6-7-13(11)17-2/h3,5-7,9H,4,8H2,1-2H3,(H,15,16)
InChIKeyCDUKAENIUMYQJJ-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
N-[4-(2,5-dimethoxyphenyl)but-3-enyl]acetamide
CID 170488942
N-[4-(2-bromo-5-chlorophenyl)but-3-enyl]acetamide
CID 170489725
N-[4-(2-methoxyphenyl)but-3-enyl]acetamide
CID 170488272
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
N-[4-(2-chloro-4-fluoro-3-methylphenyl)but-3-enyl]acetamide
CID 170488494
(E)-N-[2-(carbamoylamino)ethyl]-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 75534745
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide (CID 170488539) is N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide is COc1ccc(Cl)cc1C=CCCNC(C)=O.
What is the InChIKey of N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide?
The InChIKey is CDUKAENIUMYQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-10(16)15-8-4-3-5-11-9-12(14)6-7-13(11)17-2/h3,5-7,9H,4,8H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide?
N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide has a molecular weight of 253.73 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).