phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate

C29H18O2 — CID 20724491

IUPACphenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2cc(C#Cc3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C29H18O2/c30-29(31-28-8-2-1-3-9-28)27-17-16-25-19-22(13-15-26(25)20-27)11-10-21-12-14-23-6-4-5-7-24(23)18-21/h1-9,12-20H
InChIKeyKBFWITRRRWIGQE-UHFFFAOYSA-N
MW398.46 g/mol
LogP6.61
Rot. Bonds2

About phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate

phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate (PubChem CID 20724491) has the molecular formula C29H18O2 and a molecular weight of 398.46 g/mol. Its IUPAC name is phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namephenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
PubChem CID20724491
Molecular FormulaC29H18O2
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Namephenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate
SMILESO=C(Oc1ccccc1)c1ccc2cc(C#Cc3ccc4ccccc4c3)ccc2c1
InChIInChI=1S/C29H18O2/c30-29(31-28-8-2-1-3-9-28)27-17-16-25-19-22(13-15-26(25)20-27)11-10-21-12-14-23-6-4-5-7-24(23)18-21/h1-9,12-20H
InChIKeyKBFWITRRRWIGQE-UHFFFAOYSA-N
XLogP6.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
phenyl 6-hydroxynaphthalene-2-carboxylate
CID 18762076
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
diphenyl naphthalene-1,6-dicarboxylate
CID 66591582
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
(3,4,5-trifluorophenyl) naphthalene-2-carboxylate
CID 151781841
[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
CID 20645837
phenyl 4-[2-(4-cyclohexylphenyl)ethynyl]benzoate
CID 20724451

Frequently Asked Questions

What is the IUPAC name of phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate?
The IUPAC name of phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate (CID 20724491) is phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate?
The canonical SMILES for phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate is O=C(Oc1ccccc1)c1ccc2cc(C#Cc3ccc4ccccc4c3)ccc2c1.
What is the InChIKey of phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate?
The InChIKey is KBFWITRRRWIGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18O2/c30-29(31-28-8-2-1-3-9-28)27-17-16-25-19-22(13-15-26(25)20-27)11-10-21-12-14-23-6-4-5-7-24(23)18-21/h1-9,12-20H.
What are the key properties of phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate?
phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 6.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-(2-naphthalen-2-ylethynyl)naphthalene-2-carboxylate is sourced from PubChem (CID 20724491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).