2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid

C30H45NO7 — CID 59079335

IUPAC2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)c1cc(OCCOCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C30H45NO7/c1-2-3-4-5-6-7-8-9-10-13-18-36-19-14-17-31-30(35)26-22-27(38-21-20-37-23-28(32)33)24-15-11-12-16-25(24)29(26)34/h11-12,15-16,22,34H,2-10,13-14,17-21,23H2,1H3,(H,31,35)(H,32,33)
InChIKeyGLCSUOXFOWZEDX-UHFFFAOYSA-N
MW531.69 g/mol
LogP6.08
Rot. Bonds22

About 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid

2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid (PubChem CID 59079335) has the molecular formula C30H45NO7 and a molecular weight of 531.69 g/mol. Its IUPAC name is 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
PubChem CID59079335
Molecular FormulaC30H45NO7
Molecular Weight531.69 g/mol
Exact Mass531.32
IUPAC Name2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid
SMILESCCCCCCCCCCCCOCCCNC(=O)c1cc(OCCOCC(=O)O)c2ccccc2c1O
InChIInChI=1S/C30H45NO7/c1-2-3-4-5-6-7-8-9-10-13-18-36-19-14-17-31-30(35)26-22-27(38-21-20-37-23-28(32)33)24-15-11-12-16-25(24)29(26)34/h11-12,15-16,22,34H,2-10,13-14,17-21,23H2,1H3,(H,31,35)(H,32,33)
InChIKeyGLCSUOXFOWZEDX-UHFFFAOYSA-N
XLogP6.08
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.69
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethylsulfanyl acetate
CID 170850231
hexadecyl [3-(hexadecylcarbamoyl)-4-hydroxynaphthalen-1-yl] carbonate
CID 59109670
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
4-[2-(2,3-dihydroxypropylsulfanyl)ethoxy]-N-hexadecyl-1-hydroxynaphthalene-2-carboxamide
CID 20565542
N-dodecyl-1-hydroxy-4-iodonaphthalene-2-carboxamide
CID 23456855
4-(2-butoxy-5-methylphenyl)sulfanyl-N-dodecyl-1-hydroxynaphthalene-2-carboxamide
CID 59109681
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167
1-hydroxy-4-(2-methoxyethoxy)naphthalene-2-carboxylic acid
CID 23464074
N,N'-bis(2-hydroxyethyl)-2-[4-hydroxy-3-[(2-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]oxypropanediamide
CID 22751679
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414
4-cyclohexyloxy-N-[4-(2,4-dimethylphenoxy)butyl]-1-hydroxynaphthalene-2-carboxamide
CID 58658276
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid (CID 59079335) is 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid is CCCCCCCCCCCCOCCCNC(=O)c1cc(OCCOCC(=O)O)c2ccccc2c1O.
What is the InChIKey of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid?
The InChIKey is GLCSUOXFOWZEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO7/c1-2-3-4-5-6-7-8-9-10-13-18-36-19-14-17-31-30(35)26-22-27(38-21-20-37-23-28(32)33)24-15-11-12-16-25(24)29(26)34/h11-12,15-16,22,34H,2-10,13-14,17-21,23H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid?
2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid has a molecular weight of 531.69 g/mol, XLogP of 6.08, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-dodecoxypropylcarbamoyl)-4-hydroxynaphthalen-1-yl]oxyethoxy]acetic acid is sourced from PubChem (CID 59079335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).