methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate

C21H22O3 — CID 56654956

IUPACmethyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C2CCCCCC2=O)cc1
InChIInChI=1S/C21H22O3/c1-24-21(23)16-13-11-15(12-14-16)17-7-5-6-8-18(17)19-9-3-2-4-10-20(19)22/h5-8,11-14,19H,2-4,9-10H2,1H3
InChIKeyXFAXYZZQGHXBJO-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.76
Rot. Bonds3

About methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate

methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate (PubChem CID 56654956) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate
PubChem CID56654956
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccccc2C2CCCCCC2=O)cc1
InChIInChI=1S/C21H22O3/c1-24-21(23)16-13-11-15(12-14-16)17-7-5-6-8-18(17)19-9-3-2-4-10-20(19)22/h5-8,11-14,19H,2-4,9-10H2,1H3
InChIKeyXFAXYZZQGHXBJO-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
methyl 5-(2-oxocycloheptyl)pyridine-3-carboxylate
CID 68923804
methyl 4-[(R)-hydroxy-[(1S)-2-oxocyclohexyl]methyl]benzoate
CID 16726034
methyl 4-[(S)-hydroxy-[(1R)-2-oxocyclohexyl]methyl]benzoate
CID 102029439
methyl 6-[(1S)-2-oxocyclopentyl]pyridine-3-carboxylate
CID 97036868
(2-oxocycloheptyl) benzoate
CID 12723134
2-(2-cyclobutylphenyl)cyclohexan-1-one
CID 114605762
methyl 4-[2-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]phenyl]benzoate
CID 58772421
methyl 4-[2-(2-methoxyethoxy)phenyl]benzoate
CID 67257428
methyl 4-(3-phenyl-3H-inden-1-yl)benzoate
CID 135027301
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate?
The IUPAC name of methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate (CID 56654956) is methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccccc2C2CCCCCC2=O)cc1.
What is the InChIKey of methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate?
The InChIKey is XFAXYZZQGHXBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-24-21(23)16-13-11-15(12-14-16)17-7-5-6-8-18(17)19-9-3-2-4-10-20(19)22/h5-8,11-14,19H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate?
methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate has a molecular weight of 322.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-oxocycloheptyl)phenyl]benzoate is sourced from PubChem (CID 56654956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).