[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate

C21H20O3 — CID 174851638

IUPAC[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(CCCCO)c1)c1cccc2ccccc12
InChIInChI=1S/C21H20O3/c22-14-4-3-7-16-8-5-11-18(15-16)24-21(23)20-13-6-10-17-9-1-2-12-19(17)20/h1-2,5-6,8-13,15,22H,3-4,7,14H2
InChIKeyBUSRYFZRQKLHNQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.37
Rot. Bonds6

About [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate

[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate (PubChem CID 174851638) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate
PubChem CID174851638
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate
SMILESO=C(Oc1cccc(CCCCO)c1)c1cccc2ccccc12
InChIInChI=1S/C21H20O3/c22-14-4-3-7-16-8-5-11-18(15-16)24-21(23)20-13-6-10-17-9-1-2-12-19(17)20/h1-2,5-6,8-13,15,22H,3-4,7,14H2
InChIKeyBUSRYFZRQKLHNQ-UHFFFAOYSA-N
XLogP4.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-phenoxyphenyl)hexan-1-ol
CID 70473652
sodium;hydride;3-hydroxypropyl naphthalene-1-carboxylate
CID 174690004
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1002973
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
[3-(morpholine-4-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1123790
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
3-[3-(trifluoromethoxy)phenyl]propan-1-ol
CID 53434391
3-phenoxypropyl naphthalene-1-carboxylate
CID 71029614
(2-phenylphenyl) naphthalene-1-carboxylate
CID 91722072
bromo naphthalene-1-carboxylate
CID 68796403

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate?
The IUPAC name of [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate (CID 174851638) is [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate?
The canonical SMILES for [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate is O=C(Oc1cccc(CCCCO)c1)c1cccc2ccccc12.
What is the InChIKey of [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate?
The InChIKey is BUSRYFZRQKLHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c22-14-4-3-7-16-8-5-11-18(15-16)24-21(23)20-13-6-10-17-9-1-2-12-19(17)20/h1-2,5-6,8-13,15,22H,3-4,7,14H2.
What are the key properties of [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate?
[3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybutyl)phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 174851638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).