3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile

C27H24N2O5 — CID 166486123

IUPAC3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
SMILESN#CC1CC(Oc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)C3)C1
InChIInChI=1S/C27H24N2O5/c28-13-18-9-21(10-18)34-24-8-4-7-19-14-29(15-22(19)24)27(32)26-23(31)11-20(30)12-25(26)33-16-17-5-2-1-3-6-17/h1-8,11-12,18,21,30-31H,9-10,14-16H2
InChIKeyCIAKWZPERWXNKE-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.51
Rot. Bonds6

About 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile

3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile (PubChem CID 166486123) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
PubChem CID166486123
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
SMILESN#CC1CC(Oc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)C3)C1
InChIInChI=1S/C27H24N2O5/c28-13-18-9-21(10-18)34-24-8-4-7-19-14-29(15-22(19)24)27(32)26-23(31)11-20(30)12-25(26)33-16-17-5-2-1-3-6-17/h1-8,11-12,18,21,30-31H,9-10,14-16H2
InChIKeyCIAKWZPERWXNKE-UHFFFAOYSA-N
XLogP4.51
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile with MolForge

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Related Compounds

2-[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]acetamide
CID 175530870
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 166485944
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486138
[2-[(4-fluorophenyl)methoxy]-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486168
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486068
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485945
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[2-(dimethylamino)ethoxy]-8-[[(3R)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166486033
[2-(cyclopropylmethoxy)-4,6-dihydroxyphenyl]-[4-(oxolan-3-ylamino)-1,3-dihydroisoindol-2-yl]methanone
CID 166486034
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 46915346
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[6-[(dimethylamino)methyl]-8-[[(3S)-oxolan-3-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 166485964

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile (CID 166486123) is 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile is N#CC1CC(Oc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)C3)C1.
What is the InChIKey of 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile?
The InChIKey is CIAKWZPERWXNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c28-13-18-9-21(10-18)34-24-8-4-7-19-14-29(15-22(19)24)27(32)26-23(31)11-20(30)12-25(26)33-16-17-5-2-1-3-6-17/h1-8,11-12,18,21,30-31H,9-10,14-16H2.
What are the key properties of 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile?
3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile has a molecular weight of 456.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile is sourced from PubChem (CID 166486123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).