[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid

C13H16ClNO5 — CID 89420689

IUPAC[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid
SMILESCOc1c(C(C)=O)cc(Cl)c(C)c1C(O)CNC(=O)O
InChIInChI=1S/C13H16ClNO5/c1-6-9(14)4-8(7(2)16)12(20-3)11(6)10(17)5-15-13(18)19/h4,10,15,17H,5H2,1-3H3,(H,18,19)
InChIKeyCGMYTRJVYQBBBP-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.16
Rot. Bonds5

About [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid

[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid (PubChem CID 89420689) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid.

Molecular Properties

Compound Name[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid
PubChem CID89420689
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid
SMILESCOc1c(C(C)=O)cc(Cl)c(C)c1C(O)CNC(=O)O
InChIInChI=1S/C13H16ClNO5/c1-6-9(14)4-8(7(2)16)12(20-3)11(6)10(17)5-15-13(18)19/h4,10,15,17H,5H2,1-3H3,(H,18,19)
InChIKeyCGMYTRJVYQBBBP-UHFFFAOYSA-N
XLogP2.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxy-3,4-dimethylphenyl)ethanone
CID 83885925
1-[5-chloro-3-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxy-4-methylphenyl]ethyl carbamate
CID 118415346
1-[5-chloro-2-ethoxy-3-(hydroxyamino)-4-methylphenyl]ethanone
CID 145307696
3-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)cyclobutane-1,2-dione
CID 142719848
1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)ethanone
CID 83892755
4-acetyl-6-chloro-2,3-dimethoxybenzaldehyde
CID 84703434
1-(3-chloro-5-ethyl-2-methoxyphenyl)ethanone
CID 83885932
1-[3-(azetidin-3-yl)-4,5-dichloro-2-methoxyphenyl]ethanone
CID 89422199
1-(3-bromo-5-chloro-2-ethoxy-4-methylphenyl)ethanone
CID 86677773
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
2-(5-chloro-2,4-dimethoxy-3-methylphenyl)-2-oxoacetic acid
CID 117400181
2-(6-chloro-3-methoxy-2,4-dimethylphenyl)-2-hydroxyacetic acid
CID 117363717

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid?
The IUPAC name of [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid (CID 89420689) is [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid.
What is the SMILES notation for [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid?
The canonical SMILES for [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid is COc1c(C(C)=O)cc(Cl)c(C)c1C(O)CNC(=O)O.
What is the InChIKey of [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid?
The InChIKey is CGMYTRJVYQBBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-6-9(14)4-8(7(2)16)12(20-3)11(6)10(17)5-15-13(18)19/h4,10,15,17H,5H2,1-3H3,(H,18,19).
What are the key properties of [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid?
[2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid has a molecular weight of 301.73 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyl-5-chloro-2-methoxy-6-methylphenyl)-2-hydroxyethyl]carbamic acid is sourced from PubChem (CID 89420689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).