methyl 2-phenylazulene-6-carboxylate

C18H14O2 — CID 23257786

IUPACmethyl 2-phenylazulene-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3ccccc3)cc-2cc1
InChIInChI=1S/C18H14O2/c1-20-18(19)14-7-9-15-11-17(12-16(15)10-8-14)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyXDMZBPKOUCCPJO-UHFFFAOYSA-N
MW262.31 g/mol
LogP4.24
Rot. Bonds2

About methyl 2-phenylazulene-6-carboxylate

methyl 2-phenylazulene-6-carboxylate (PubChem CID 23257786) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-phenylazulene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenylazulene-6-carboxylate
PubChem CID23257786
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-phenylazulene-6-carboxylate
SMILESCOC(=O)c1ccc2cc(-c3ccccc3)cc-2cc1
InChIInChI=1S/C18H14O2/c1-20-18(19)14-7-9-15-11-17(12-16(15)10-8-14)13-5-3-2-4-6-13/h2-12H,1H3
InChIKeyXDMZBPKOUCCPJO-UHFFFAOYSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553
ethyl 4-azulen-2-ylbenzoate
CID 122206706
methyl 4-(2-cyano-5-phenylphenyl)benzoate
CID 138707085
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 3-methoxy-5-phenylbenzoate
CID 71086676
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylazulene-6-carboxylate?
The IUPAC name of methyl 2-phenylazulene-6-carboxylate (CID 23257786) is methyl 2-phenylazulene-6-carboxylate.
What is the SMILES notation for methyl 2-phenylazulene-6-carboxylate?
The canonical SMILES for methyl 2-phenylazulene-6-carboxylate is COC(=O)c1ccc2cc(-c3ccccc3)cc-2cc1.
What is the InChIKey of methyl 2-phenylazulene-6-carboxylate?
The InChIKey is XDMZBPKOUCCPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c1-20-18(19)14-7-9-15-11-17(12-16(15)10-8-14)13-5-3-2-4-6-13/h2-12H,1H3.
What are the key properties of methyl 2-phenylazulene-6-carboxylate?
methyl 2-phenylazulene-6-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylazulene-6-carboxylate is sourced from PubChem (CID 23257786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).