N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide

C13H16ClNO2 — CID 170488562

IUPACN-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-9-7-11(8-12(14)13(9)17)5-3-4-6-15-10(2)16/h3,5,7-8,17H,4,6H2,1-2H3,(H,15,16)
InChIKeyCARDOPXSYYCTQS-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.89
Rot. Bonds4

About N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide

N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide (PubChem CID 170488562) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
PubChem CID170488562
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-9-7-11(8-12(14)13(9)17)5-3-4-6-15-10(2)16/h3,5,7-8,17H,4,6H2,1-2H3,(H,15,16)
InChIKeyCARDOPXSYYCTQS-UHFFFAOYSA-N
XLogP2.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192
S-[3-(3-chloro-4-hydroxy-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169457097
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
4-(3-bromoprop-1-enyl)-2-chloro-6-methylphenol
CID 169475382
N-[4-[3-methyl-4-(trifluoromethyl)phenyl]but-3-enyl]acetamide
CID 170489158
N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488489
N-[4-(2,3,5-trichlorophenyl)but-3-enyl]acetamide
CID 170488463
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-methylphenyl)but-3-enyl]acetamide
CID 170488073
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide (CID 170488562) is N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1cc(C)c(O)c(Cl)c1.
What is the InChIKey of N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide?
The InChIKey is CARDOPXSYYCTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-7-11(8-12(14)13(9)17)5-3-4-6-15-10(2)16/h3,5,7-8,17H,4,6H2,1-2H3,(H,15,16).
What are the key properties of N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide?
N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide has a molecular weight of 253.73 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-hydroxy-5-methylphenyl)but-3-enyl]acetamide is sourced from PubChem (CID 170488562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).