3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid

C34H45NO5S — CID 20625908

IUPAC3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C34H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-40-30-21-16-15-20-29(30)35-34(39)28-25-31(41-24-22-32(36)37)26-18-13-14-19-27(26)33(28)38/h13-16,18-21,25,38H,2-12,17,22-24H2,1H3,(H,35,39)(H,36,37)
InChIKeyVRLRJBYSLLDEGY-UHFFFAOYSA-N
MW579.80 g/mol
LogP9.44
Rot. Bonds20

About 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid

3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 20625908) has the molecular formula C34H45NO5S and a molecular weight of 579.80 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
PubChem CID20625908
Molecular FormulaC34H45NO5S
Molecular Weight579.80 g/mol
Exact Mass579.30
IUPAC Name3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C34H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-40-30-21-16-15-20-29(30)35-34(39)28-25-31(41-24-22-32(36)37)26-18-13-14-19-27(26)33(28)38/h13-16,18-21,25,38H,2-12,17,22-24H2,1H3,(H,35,39)(H,36,37)
InChIKeyVRLRJBYSLLDEGY-UHFFFAOYSA-N
XLogP9.44
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 23556561
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[2-[acetyl(methyl)amino]phenoxy]-N-(2-dodecoxy-5-methylphenyl)-1-hydroxynaphthalene-2-carboxamide
CID 22947457
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid (CID 20625908) is 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid is CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O.
What is the InChIKey of 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
The InChIKey is VRLRJBYSLLDEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-40-30-21-16-15-20-29(30)35-34(39)28-25-31(41-24-22-32(36)37)26-18-13-14-19-27(26)33(28)38/h13-16,18-21,25,38H,2-12,17,22-24H2,1H3,(H,35,39)(H,36,37).
What are the key properties of 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid?
3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 579.80 g/mol, XLogP of 9.44, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 20625908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).