[3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid

C13H18FNO4 — CID 146176439

IUPAC[3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid
SMILESCOc1c(NC(=O)O)ccc(CCCCCO)c1F
InChIInChI=1S/C13H18FNO4/c1-19-12-10(15-13(17)18)7-6-9(11(12)14)5-3-2-4-8-16/h6-7,15-16H,2-5,8H2,1H3,(H,17,18)
InChIKeyWPOQREKRLZZUSL-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.63
Rot. Bonds7

About [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid

[3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid (PubChem CID 146176439) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid.

Molecular Properties

Compound Name[3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid
PubChem CID146176439
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name[3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid
SMILESCOc1c(NC(=O)O)ccc(CCCCCO)c1F
InChIInChI=1S/C13H18FNO4/c1-19-12-10(15-13(17)18)7-6-9(11(12)14)5-3-2-4-8-16/h6-7,15-16H,2-5,8H2,1H3,(H,17,18)
InChIKeyWPOQREKRLZZUSL-UHFFFAOYSA-N
XLogP2.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-3-fluoro-2-methoxyphenyl)carbamic acid
CID 146176434
2-(2-fluoro-3-methoxy-4-methylphenyl)acetic acid
CID 171019420
methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
CID 58147667
methyl 3-fluoro-4-(7-hydroxyheptyl)benzoate
CID 67485379
N-[4-fluoro-2-(4-hydroxybutyl)phenyl]acetamide
CID 105482989
methyl 2-(3-fluoro-4-heptyl-2-methoxyphenyl)benzoate
CID 141230105
6-(3-hydroxypropyl)-2-methoxy-3-methylphenol
CID 117286250
methyl 2-(3-fluoro-2-methoxy-4-pentylphenyl)benzoate
CID 141230121
3-fluoro-6-(3-hydroxypropyl)-2-methoxyphenol
CID 117289242
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
(2-heptadecylphenyl)carbamic acid
CID 71374202
3-(2,4-difluoro-3-methylphenyl)propan-1-ol
CID 66733705

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid?
The IUPAC name of [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid (CID 146176439) is [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid.
What is the SMILES notation for [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid?
The canonical SMILES for [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid is COc1c(NC(=O)O)ccc(CCCCCO)c1F.
What is the InChIKey of [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid?
The InChIKey is WPOQREKRLZZUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-19-12-10(15-13(17)18)7-6-9(11(12)14)5-3-2-4-8-16/h6-7,15-16H,2-5,8H2,1H3,(H,17,18).
What are the key properties of [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid?
[3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid has a molecular weight of 271.29 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(5-hydroxypentyl)-2-methoxyphenyl]carbamic acid is sourced from PubChem (CID 146176439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).