phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate

C29H22O3 — CID 70200997

IUPACphenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1c(O)ccc2c1C=CC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C29H22O3/c30-26-17-16-21-20-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)19-18-25(21)27(26)28(31)32-24-14-8-3-9-15-24/h1-19,30H,20H2
InChIKeyYSPFJFDWDSDUAS-UHFFFAOYSA-N
MW418.49 g/mol
LogP6.17
Rot. Bonds4

About phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate

phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate (PubChem CID 70200997) has the molecular formula C29H22O3 and a molecular weight of 418.49 g/mol. Its IUPAC name is phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate
PubChem CID70200997
Molecular FormulaC29H22O3
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Namephenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1c(O)ccc2c1C=CC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C29H22O3/c30-26-17-16-21-20-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)19-18-25(21)27(26)28(31)32-24-14-8-3-9-15-24/h1-19,30H,20H2
InChIKeyYSPFJFDWDSDUAS-UHFFFAOYSA-N
XLogP6.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate?
The IUPAC name of phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate (CID 70200997) is phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate.
What is the SMILES notation for phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate?
The canonical SMILES for phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate is O=C(Oc1ccccc1)c1c(O)ccc2c1C=CC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate?
The InChIKey is YSPFJFDWDSDUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O3/c30-26-17-16-21-20-29(22-10-4-1-5-11-22,23-12-6-2-7-13-23)19-18-25(21)27(26)28(31)32-24-14-8-3-9-15-24/h1-19,30H,20H2.
What are the key properties of phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate?
phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-hydroxy-6,6-diphenyl-5H-naphthalene-1-carboxylate is sourced from PubChem (CID 70200997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).