tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate

C31H34N2O7 — CID 166485944

IUPACtert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)C3)C1
InChIInChI=1S/C31H34N2O7/c1-31(2,3)40-30(37)33-14-21(15-33)19-38-26-11-7-10-22-16-32(17-24(22)26)29(36)28-25(35)12-23(34)13-27(28)39-18-20-8-5-4-6-9-20/h4-13,21,34-35H,14-19H2,1-3H3
InChIKeyINKAVYDVYPVWBF-UHFFFAOYSA-N
MW546.62 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 166485944) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID166485944
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Nametert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)C3)C1
InChIInChI=1S/C31H34N2O7/c1-31(2,3)40-30(37)33-14-21(15-33)19-38-26-11-7-10-22-16-32(17-24(22)26)29(36)28-25(35)12-23(34)13-27(28)39-18-20-8-5-4-6-9-20/h4-13,21,34-35H,14-19H2,1-3H3
InChIKeyINKAVYDVYPVWBF-UHFFFAOYSA-N
XLogP5.08
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxy]cyclobutane-1-carbonitrile
CID 166486123
2-[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]acetamide
CID 175530870
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
(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
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
CID 142592186
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate (CID 166485944) is tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)C3)C1.
What is the InChIKey of tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is INKAVYDVYPVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-31(2,3)40-30(37)33-14-21(15-33)19-38-26-11-7-10-22-16-32(17-24(22)26)29(36)28-25(35)12-23(34)13-27(28)39-18-20-8-5-4-6-9-20/h4-13,21,34-35H,14-19H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindol-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 166485944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).