methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate

C44H50O6 — CID 159811718

IUPACmethyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC)c2)c(C2=CCCCCC2)c1.COC(=O)c1ccc(-c2cccc(OC)c2)c(C2CCCCCC2)c1
InChIInChI=1S/C22H26O3.C22H24O3/c2*1-24-19-11-7-10-17(14-19)20-13-12-18(22(23)25-2)15-21(20)16-8-5-3-4-6-9-16/h7,10-16H,3-6,8-9H2,1-2H3;7-8,10-15H,3-6,9H2,1-2H3
InChIKeyNLCMLGQYSMFAOU-UHFFFAOYSA-N
MW674.88 g/mol
LogP11.08
Rot. Bonds8

About methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate

methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate (PubChem CID 159811718) has the molecular formula C44H50O6 and a molecular weight of 674.88 g/mol. Its IUPAC name is methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate
PubChem CID159811718
Molecular FormulaC44H50O6
Molecular Weight674.88 g/mol
Exact Mass674.36
IUPAC Namemethyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cccc(OC)c2)c(C2=CCCCCC2)c1.COC(=O)c1ccc(-c2cccc(OC)c2)c(C2CCCCCC2)c1
InChIInChI=1S/C22H26O3.C22H24O3/c2*1-24-19-11-7-10-17(14-19)20-13-12-18(22(23)25-2)15-21(20)16-8-5-3-4-6-9-16/h7,10-16H,3-6,8-9H2,1-2H3;7-8,10-15H,3-6,9H2,1-2H3
InChIKeyNLCMLGQYSMFAOU-UHFFFAOYSA-N
XLogP11.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate with MolForge

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Related Compounds

methyl 4-(cyclohexen-1-yl)-3-fluorobenzoate
CID 166570461
methyl 3-fluoro-4-(3-methoxyphenyl)benzoate
CID 75488340
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 4-(cyclohexen-1-yl)quinoline-6-carboxylate
CID 67961081
methyl 3-(4-cyclopropyl-6-fluoro-3-pyridinyl)benzoate
CID 175305187
4-(cyclohexen-1-yl)-3-(trifluoromethyl)benzoic acid;[4-cyclohexyl-3-(trifluoromethyl)phenyl]methanol;iodomethane;methane;triiodovanadium
CID 158558130
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
(4-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728
methyl 4-[3-(difluoromethoxy)phenyl]-3-(2,2-dimethylcyclopentyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-methylsulfonyloxybenzoate
CID 161398256
1-[3-methoxy-4-(3-methoxyphenyl)phenyl]ethanone
CID 20716225

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate?
The IUPAC name of methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate (CID 159811718) is methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate.
What is the SMILES notation for methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate?
The canonical SMILES for methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate is COC(=O)c1ccc(-c2cccc(OC)c2)c(C2=CCCCCC2)c1.COC(=O)c1ccc(-c2cccc(OC)c2)c(C2CCCCCC2)c1.
What is the InChIKey of methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate?
The InChIKey is NLCMLGQYSMFAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C22H24O3/c2*1-24-19-11-7-10-17(14-19)20-13-12-18(22(23)25-2)15-21(20)16-8-5-3-4-6-9-16/h7,10-16H,3-6,8-9H2,1-2H3;7-8,10-15H,3-6,9H2,1-2H3.
What are the key properties of methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate?
methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate has a molecular weight of 674.88 g/mol, XLogP of 11.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohepten-1-yl)-4-(3-methoxyphenyl)benzoate;methyl 3-cycloheptyl-4-(3-methoxyphenyl)benzoate is sourced from PubChem (CID 159811718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).