3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid

C28H27NO5 — CID 66799669

IUPAC3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIInChI=1S/C28H27NO5/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32)
InChIKeyBUZSAAKSFZMGDU-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.54
Rot. Bonds7

About 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid

3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid (PubChem CID 66799669) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid
PubChem CID66799669
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIInChI=1S/C28H27NO5/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32)
InChIKeyBUZSAAKSFZMGDU-UHFFFAOYSA-N
XLogP5.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
[5-(3-Amino-propoxy)-1,3-dihydro-isoindol-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)-methanone
CID 11955509
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-pentoxynaphthalene-2-carboxylic acid
CID 10741453
(2S)-2-amino-N-[[5-(1,3-dihydroisoindole-2-carbonyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155516535
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-phthalimidopropanoic acid
CID 9801613
2-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxybenzoic acid
CID 10525218
(2,4-Dihydroxy-5-isopropylphenyl)[4-(2-dimethylaminoethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955513
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentyloxy-2,3-dihydroisoindol-1-one
CID 19363480
4-Chloro-3'-((2-cyclopentyl-1-oxoisoindolin-5-yloxy)-methyl)biphenyl-3-carboxylic acid
CID 46182745
4-Chloro-3''-((2-isopropyl-1-oxoisoindolin-5-yloxy)methyl)biphenyl-3-carboxylic Acid
CID 50993963

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid (CID 66799669) is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid?
The InChIKey is BUZSAAKSFZMGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-33-26-12-9-20(28(31)32)15-25(26)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32).
What are the key properties of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid?
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methoxybenzoic acid is sourced from PubChem (CID 66799669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).