4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide

C34H47NO3S — CID 59109681

IUPAC4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Sc2cc(C)ccc2OCCCC)c2ccccc2c1O
InChIInChI=1S/C34H47NO3S/c1-4-6-8-9-10-11-12-13-14-17-22-35-34(37)29-25-31(27-18-15-16-19-28(27)33(29)36)39-32-24-26(3)20-21-30(32)38-23-7-5-2/h15-16,18-21,24-25,36H,4-14,17,22-23H2,1-3H3,(H,35,37)
InChIKeyMKGIDNFYOZHSSH-UHFFFAOYSA-N
MW549.82 g/mol
LogP9.83
Rot. Bonds18

About 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide

4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide (PubChem CID 59109681) has the molecular formula C34H47NO3S and a molecular weight of 549.82 g/mol. Its IUPAC name is 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound Name4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
PubChem CID59109681
Molecular FormulaC34H47NO3S
Molecular Weight549.82 g/mol
Exact Mass549.33
IUPAC Name4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Sc2cc(C)ccc2OCCCC)c2ccccc2c1O
InChIInChI=1S/C34H47NO3S/c1-4-6-8-9-10-11-12-13-14-17-22-35-34(37)29-25-31(27-18-15-16-19-28(27)33(29)36)39-32-24-26(3)20-21-30(32)38-23-7-5-2/h15-16,18-21,24-25,36H,4-14,17,22-23H2,1-3H3,(H,35,37)
InChIKeyMKGIDNFYOZHSSH-UHFFFAOYSA-N
XLogP9.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.82
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
CID 20565542
N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 22948480
4-cyclohexyloxy-N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 58658276
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167
2-butoxy-N-[8-[(2-butoxybenzoyl)amino]octyl]benzamide
CID 17233378
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
CID 59079335
N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide
CID 3283866
4-(benzotriazol-1-ylmethylsulfanyl)-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109693

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
The IUPAC name of 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide (CID 59109681) is 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide is CCCCCCCCCCCCNC(=O)c1cc(Sc2cc(C)ccc2OCCCC)c2ccccc2c1O.
What is the InChIKey of 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
The InChIKey is MKGIDNFYOZHSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47NO3S/c1-4-6-8-9-10-11-12-13-14-17-22-35-34(37)29-25-31(27-18-15-16-19-28(27)33(29)36)39-32-24-26(3)20-21-30(32)38-23-7-5-2/h15-16,18-21,24-25,36H,4-14,17,22-23H2,1-3H3,(H,35,37).
What are the key properties of 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide?
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 549.82 g/mol, XLogP of 9.83, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 59109681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).