methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate

C29H28ClNO4 — CID 66799480

IUPACmethyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3ccc4c(c3)C(=O)N(C3CCCC3)CC4)cc2)ccc1Cl
InChIInChI=1S/C29H28ClNO4/c1-34-29(33)26-16-22(11-13-27(26)30)20-8-6-19(7-9-20)18-35-24-12-10-21-14-15-31(23-4-2-3-5-23)28(32)25(21)17-24/h6-13,16-17,23H,2-5,14-15,18H2,1H3
InChIKeyGSQMMMLPGWVIMC-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.31
Rot. Bonds6

About methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate

methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate (PubChem CID 66799480) has the molecular formula C29H28ClNO4 and a molecular weight of 490.00 g/mol. Its IUPAC name is methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate
PubChem CID66799480
Molecular FormulaC29H28ClNO4
Molecular Weight490.00 g/mol
Exact Mass489.17
IUPAC Namemethyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(COc3ccc4c(c3)C(=O)N(C3CCCC3)CC4)cc2)ccc1Cl
InChIInChI=1S/C29H28ClNO4/c1-34-29(33)26-16-22(11-13-27(26)30)20-8-6-19(7-9-20)18-35-24-12-10-21-14-15-31(23-4-2-3-5-23)28(32)25(21)17-24/h6-13,16-17,23H,2-5,14-15,18H2,1H3
InChIKeyGSQMMMLPGWVIMC-UHFFFAOYSA-N
XLogP6.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

bis(carbon dioxide);2-chloro-5-[3-[(2-cyclopentyl-3-oxo-1,2-benzothiazol-6-yl)oxymethyl]phenyl]-N,N-dimethylbenzamide;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-6-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoic acid;2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-N,N-dimethylbenzamide;2-chloro-5-[3-(quinolin-6-yloxymethyl)phenyl]benzoic acid;2-cyclopentyl-6-[4-(2-methoxyphenoxy)butoxy]-1,2-benzothiazol-3-one;2-cyclopentyl-5-[4-(2-methoxyphenoxy)butoxy]-3H-isoindol-1-one
CID 159908338
2-chloro-5-[3-[[2-(2,3-dihydro-1H-inden-1-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176659857
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
2-chloro-5-[3-[[1-oxo-2-(2,2,5,5-tetrahydroxycyclopentyl)-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 176572661
methyl 2-[[1-oxo-2-(pyridin-2-ylmethyl)-3,4-dihydroisoquinolin-7-yl]oxymethyl]benzoate
CID 54551617
6,7-dimethoxy-2-[1-[3-(4-phenylmethoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 10864385
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
CID 50994050

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate (CID 66799480) is methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate is COC(=O)c1cc(-c2ccc(COc3ccc4c(c3)C(=O)N(C3CCCC3)CC4)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate?
The InChIKey is GSQMMMLPGWVIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClNO4/c1-34-29(33)26-16-22(11-13-27(26)30)20-8-6-19(7-9-20)18-35-24-12-10-21-14-15-31(23-4-2-3-5-23)28(32)25(21)17-24/h6-13,16-17,23H,2-5,14-15,18H2,1H3.
What are the key properties of methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate?
methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate has a molecular weight of 490.00 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[4-[(2-cyclopentyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxymethyl]phenyl]benzoate is sourced from PubChem (CID 66799480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).