N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide

C12H16ClNO4 — CID 170829972

IUPACN-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C12H16ClNO4/c1-6-3-8(4-9(13)11(6)17)12(18)10(16)5-14-7(2)15/h3-4,10,12,16-18H,5H2,1-2H3,(H,14,15)
InChIKeyXEAQYXIRTALMBL-UHFFFAOYSA-N
MW273.72 g/mol
LogP0.88
Rot. Bonds4

About N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide

N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide (PubChem CID 170829972) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide
PubChem CID170829972
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC NameN-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide
SMILESCC(=O)NCC(O)C(O)c1cc(C)c(O)c(Cl)c1
InChIInChI=1S/C12H16ClNO4/c1-6-3-8(4-9(13)11(6)17)12(18)10(16)5-14-7(2)15/h3-4,10,12,16-18H,5H2,1-2H3,(H,14,15)
InChIKeyXEAQYXIRTALMBL-UHFFFAOYSA-N
XLogP0.88
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829889
N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829480
N-[3-(4-amino-2,6-dichlorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830135
N-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170829656
N-[3-(3-bromo-4-methylphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831130
N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882590
N-[3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170831371
methyl 2-(3-chloro-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117333182
N-[2,3-dihydroxy-3-(2,3,5-trichlorophenyl)propyl]acetamide
CID 170829873
N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830014
N-(2,3-dihydroxy-3-pyrimidin-5-ylpropyl)acetamide
CID 170829458
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide?
The IUPAC name of N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide (CID 170829972) is N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide.
What is the SMILES notation for N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide?
The canonical SMILES for N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide is CC(=O)NCC(O)C(O)c1cc(C)c(O)c(Cl)c1.
What is the InChIKey of N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide?
The InChIKey is XEAQYXIRTALMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-6-3-8(4-9(13)11(6)17)12(18)10(16)5-14-7(2)15/h3-4,10,12,16-18H,5H2,1-2H3,(H,14,15).
What are the key properties of N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide?
N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide has a molecular weight of 273.72 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-hydroxy-5-methylphenyl)-2,3-dihydroxypropyl]acetamide is sourced from PubChem (CID 170829972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).