3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

C33H43NO5S — CID 22673227

IUPAC3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyRUVRHAKNKKYSFG-UHFFFAOYSA-N
MW565.78 g/mol
LogP8.97
Rot. Bonds18

About 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid

3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid (PubChem CID 22673227) has the molecular formula C33H43NO5S and a molecular weight of 565.78 g/mol. Its IUPAC name is 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
PubChem CID22673227
Molecular FormulaC33H43NO5S
Molecular Weight565.78 g/mol
Exact Mass565.29
IUPAC Name3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid
SMILESCCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyRUVRHAKNKKYSFG-UHFFFAOYSA-N
XLogP8.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 58.97
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid (CID 22673227) is 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid is CCCCCCCCCCCCOc1ccc(C)cc1NC(=O)c1cc(SCCC(=O)O)c2ccccc2c1O.
What is the InChIKey of 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
The InChIKey is RUVRHAKNKKYSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO5S/c1-3-4-5-6-7-8-9-10-11-14-20-39-29-18-17-24(2)22-28(29)34-33(38)27-23-30(40-21-19-31(35)36)25-15-12-13-16-26(25)32(27)37/h12-13,15-18,22-23,37H,3-11,14,19-21H2,1-2H3,(H,34,38)(H,35,36).
What are the key properties of 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid?
3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid has a molecular weight of 565.78 g/mol, XLogP of 8.97, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-dodecoxy-5-methylphenyl)carbamoyl]-4-hydroxynaphthalen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 22673227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).