phenyl naphthalene-2-carboxylate

C17H12O2 — CID 12776830

IUPACphenyl naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C17H12O2/c18-17(19-16-8-2-1-3-9-16)15-11-10-13-6-4-5-7-14(13)12-15/h1-12H
InChIKeyXBDNVPPAQQNVBW-UHFFFAOYSA-N
MW248.28 g/mol
LogP4.06
Rot. Bonds2

About phenyl naphthalene-2-carboxylate

phenyl naphthalene-2-carboxylate (PubChem CID 12776830) has the molecular formula C17H12O2 and a molecular weight of 248.28 g/mol. Its IUPAC name is phenyl naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl naphthalene-2-carboxylate
PubChem CID12776830
Molecular FormulaC17H12O2
Molecular Weight248.28 g/mol
Exact Mass248.08
IUPAC Namephenyl naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C17H12O2/c18-17(19-16-8-2-1-3-9-16)15-11-10-13-6-4-5-7-14(13)12-15/h1-12H
InChIKeyXBDNVPPAQQNVBW-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl naphthalene-2-carboxylate?
The IUPAC name of phenyl naphthalene-2-carboxylate (CID 12776830) is phenyl naphthalene-2-carboxylate.
What is the SMILES notation for phenyl naphthalene-2-carboxylate?
The canonical SMILES for phenyl naphthalene-2-carboxylate is O=C(Oc1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of phenyl naphthalene-2-carboxylate?
The InChIKey is XBDNVPPAQQNVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2/c18-17(19-16-8-2-1-3-9-16)15-11-10-13-6-4-5-7-14(13)12-15/h1-12H.
What are the key properties of phenyl naphthalene-2-carboxylate?
phenyl naphthalene-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl naphthalene-2-carboxylate is sourced from PubChem (CID 12776830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).