ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate

C24H27NO5 — CID 173319566

IUPACethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)c(OCC3CCCC3)c1)C2
InChIInChI=1S/C24H27NO5/c1-3-29-24(27)17-8-9-18-14-25(23(26)20(18)12-17)19-10-11-21(28-2)22(13-19)30-15-16-6-4-5-7-16/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyVXYWLJIWJLZRHN-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.60
Rot. Bonds7

About ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate

ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 173319566) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID173319566
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Nameethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)c(OCC3CCCC3)c1)C2
InChIInChI=1S/C24H27NO5/c1-3-29-24(27)17-8-9-18-14-25(23(26)20(18)12-17)19-10-11-21(28-2)22(13-19)30-15-16-6-4-5-7-16/h8-13,16H,3-7,14-15H2,1-2H3
InChIKeyVXYWLJIWJLZRHN-UHFFFAOYSA-N
XLogP4.60
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindole-5-carbonyl]pyrrolo[3,4-c]pyridine-1,3-dione
CID 142665297
2-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid;2-[[2-(3,4-dimethoxyphenyl)-3-oxo-1H-isoindol-5-yl]amino]acetic acid
CID 67671485
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
3-amino-2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3H-isoindol-1-one
CID 57121295
2-(4-ethoxyphenyl)-3-oxo-1H-isoindole-5-carboxylic acid
CID 20854774
6-amino-2-[3-(3-hydroxycyclopentyl)oxy-4-methoxyphenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 57300767
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3-[2-[5-bromo-2-(cyclopentylmethoxy)phenyl]-5-methylpyrrol-1-yl]benzoate
CID 58838267
6-amino-2-(3,4-dimethoxyphenyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 67669552

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate (CID 173319566) is ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)c(OCC3CCCC3)c1)C2.
What is the InChIKey of ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is VXYWLJIWJLZRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-3-29-24(27)17-8-9-18-14-25(23(26)20(18)12-17)19-10-11-21(28-2)22(13-19)30-15-16-6-4-5-7-16/h8-13,16H,3-7,14-15H2,1-2H3.
What are the key properties of ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate?
ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(cyclopentylmethoxy)-4-methoxyphenyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 173319566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).