methyl 1-phenylphenanthrene-3-carboxylate

C22H16O2 — CID 14065000

IUPACmethyl 1-phenylphenanthrene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2ccc3ccccc3c2c1
InChIInChI=1S/C22H16O2/c1-24-22(23)17-13-20(15-7-3-2-4-8-15)19-12-11-16-9-5-6-10-18(16)21(19)14-17/h2-14H,1H3
InChIKeyNZGOKNMBCZCJEZ-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.45
Rot. Bonds2

About methyl 1-phenylphenanthrene-3-carboxylate

methyl 1-phenylphenanthrene-3-carboxylate (PubChem CID 14065000) has the molecular formula C22H16O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is methyl 1-phenylphenanthrene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenylphenanthrene-3-carboxylate
PubChem CID14065000
Molecular FormulaC22H16O2
Molecular Weight312.37 g/mol
Exact Mass312.12
IUPAC Namemethyl 1-phenylphenanthrene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2ccc3ccccc3c2c1
InChIInChI=1S/C22H16O2/c1-24-22(23)17-13-20(15-7-3-2-4-8-15)19-12-11-16-9-5-6-10-18(16)21(19)14-17/h2-14H,1H3
InChIKeyNZGOKNMBCZCJEZ-UHFFFAOYSA-N
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 19027169
ethyl 1-hydroxyphenanthrene-3-carboxylate
CID 101488924
1,3-diphenylphenanthrene
CID 13011098
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 4-(2-chlorophenyl)naphthalene-2-carboxylate
CID 11637956
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
3-methoxycarbonyl-5-(naphthalene-1-carbonyl)benzoic acid
CID 174782525
methyl 4-(14-phenylpentacen-5-yl)benzoate
CID 102261293

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenylphenanthrene-3-carboxylate?
The IUPAC name of methyl 1-phenylphenanthrene-3-carboxylate (CID 14065000) is methyl 1-phenylphenanthrene-3-carboxylate.
What is the SMILES notation for methyl 1-phenylphenanthrene-3-carboxylate?
The canonical SMILES for methyl 1-phenylphenanthrene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)c2ccc3ccccc3c2c1.
What is the InChIKey of methyl 1-phenylphenanthrene-3-carboxylate?
The InChIKey is NZGOKNMBCZCJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O2/c1-24-22(23)17-13-20(15-7-3-2-4-8-15)19-12-11-16-9-5-6-10-18(16)21(19)14-17/h2-14H,1H3.
What are the key properties of methyl 1-phenylphenanthrene-3-carboxylate?
methyl 1-phenylphenanthrene-3-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenylphenanthrene-3-carboxylate is sourced from PubChem (CID 14065000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).