(6-hydroxy-1-methylnaphthalen-2-yl) benzoate

C18H14O3 — CID 174705353

IUPAC(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
SMILESCc1c(OC(=O)c2ccccc2)ccc2cc(O)ccc12
InChIInChI=1S/C18H14O3/c1-12-16-9-8-15(19)11-14(16)7-10-17(12)21-18(20)13-5-3-2-4-6-13/h2-11,19H,1H3
InChIKeyQFSSCIBUKZFCCG-UHFFFAOYSA-N
MW278.31 g/mol
LogP4.07
Rot. Bonds2

About (6-hydroxy-1-methylnaphthalen-2-yl) benzoate

(6-hydroxy-1-methylnaphthalen-2-yl) benzoate (PubChem CID 174705353) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (6-hydroxy-1-methylnaphthalen-2-yl) benzoate.

Molecular Properties

Compound Name(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
PubChem CID174705353
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name(6-hydroxy-1-methylnaphthalen-2-yl) benzoate
SMILESCc1c(OC(=O)c2ccccc2)ccc2cc(O)ccc12
InChIInChI=1S/C18H14O3/c1-12-16-9-8-15(19)11-14(16)7-10-17(12)21-18(20)13-5-3-2-4-6-13/h2-11,19H,1H3
InChIKeyQFSSCIBUKZFCCG-UHFFFAOYSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-hydroxy-1-methoxynaphthalen-2-yl) benzoate
CID 174692721
(6-hydroxy-3-methoxynaphthalen-2-yl) benzoate
CID 174692720
(4-benzoyloxy-2-methylphenyl) 4-hydroxybenzoate
CID 89390989
[4-[1-[2-[4-(6-hydroxynaphthalene-2-carbonyl)oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-hydroxynaphthalene-2-carboxylate
CID 118029962
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
(1,5-diacetyl-6-benzoyloxynaphthalen-2-yl) benzoate
CID 571452
(8-methyl-4-oxo-2-phenylchromen-7-yl) benzoate
CID 71602857
anthracen-1-yl 4-hydroxybenzoate
CID 159973907
acetic acid;7-methoxy-8-methylnaphthalen-2-ol
CID 71322908
phenyl 2,6-dihydroxynaphthalene-1-carboxylate
CID 167313842
(1,8-dibenzoyl-7-benzoyloxynaphthalen-2-yl) benzoate
CID 139084342
4-(2,3,4-trimethylphenoxy)carbonylbenzoic acid
CID 159274325

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1-methylnaphthalen-2-yl) benzoate?
The IUPAC name of (6-hydroxy-1-methylnaphthalen-2-yl) benzoate (CID 174705353) is (6-hydroxy-1-methylnaphthalen-2-yl) benzoate.
What is the SMILES notation for (6-hydroxy-1-methylnaphthalen-2-yl) benzoate?
The canonical SMILES for (6-hydroxy-1-methylnaphthalen-2-yl) benzoate is Cc1c(OC(=O)c2ccccc2)ccc2cc(O)ccc12.
What is the InChIKey of (6-hydroxy-1-methylnaphthalen-2-yl) benzoate?
The InChIKey is QFSSCIBUKZFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-12-16-9-8-15(19)11-14(16)7-10-17(12)21-18(20)13-5-3-2-4-6-13/h2-11,19H,1H3.
What are the key properties of (6-hydroxy-1-methylnaphthalen-2-yl) benzoate?
(6-hydroxy-1-methylnaphthalen-2-yl) benzoate has a molecular weight of 278.31 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1-methylnaphthalen-2-yl) benzoate is sourced from PubChem (CID 174705353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).