3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid

C21H25NO4 — CID 70503675

IUPAC3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
SMILESCCCCCC(O)c1cccc(NC(=O)c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C21H25NO4/c1-3-4-5-12-19(23)15-8-6-9-16(13-15)22-20(24)17-10-7-11-18(14(17)2)21(25)26/h6-11,13,19,23H,3-5,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWOQOJKDTUHIMQK-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.56
Rot. Bonds8

About 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid

3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid (PubChem CID 70503675) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
PubChem CID70503675
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
SMILESCCCCCC(O)c1cccc(NC(=O)c2cccc(C(=O)O)c2C)c1
InChIInChI=1S/C21H25NO4/c1-3-4-5-12-19(23)15-8-6-9-16(13-15)22-20(24)17-10-7-11-18(14(17)2)21(25)26/h6-11,13,19,23H,3-5,12H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyWOQOJKDTUHIMQK-UHFFFAOYSA-N
XLogP4.56
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.56
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

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CID 161399193
2-[3-[[6-(1-hydroxyhexyl)naphthalene-1-carbonyl]amino]phenoxy]acetic acid
CID 56596412
2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid
CID 143636410
[3-hydroxy-3-[3-(2-propylpentanoylamino)phenyl]propyl]carbamic acid
CID 67296701
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-[[4-(1-ethoxy-1-oxooctan-2-yl)phenyl]carbamoyl]benzoic acid
CID 54051113
1-(3-methylphenyl)decan-1-ol
CID 63411280
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
CID 61478879
2,3-dimethyl-N-[3-[1-(methylamino)ethyl]phenyl]benzamide
CID 43507775
2-methylbenzene-1,3-dicarboxylic acid;6-methyl-1-pyrimidin-5-yloctan-1-ol
CID 174530825
3-(hexan-2-ylcarbamoylamino)-2-methylbenzoic acid
CID 62947766

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid (CID 70503675) is 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid is CCCCCC(O)c1cccc(NC(=O)c2cccc(C(=O)O)c2C)c1.
What is the InChIKey of 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid?
The InChIKey is WOQOJKDTUHIMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-4-5-12-19(23)15-8-6-9-16(13-15)22-20(24)17-10-7-11-18(14(17)2)21(25)26/h6-11,13,19,23H,3-5,12H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid?
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid has a molecular weight of 355.43 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 70503675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).