[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid

C44H37Br2NO6 — CID 159783229

IUPAC[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
SMILESCc1cc(OCc2ccccc2)c(Br)cc1C(=O)O.O=C(c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1)N1Cc2ccccc2C1
InChIInChI=1S/C29H24BrNO3.C15H13BrO3/c30-26-15-25(29(32)31-17-23-13-7-8-14-24(23)18-31)27(33-19-21-9-3-1-4-10-21)16-28(26)34-20-22-11-5-2-6-12-22;1-10-7-14(13(16)8-12(10)15(17)18)19-9-11-5-3-2-4-6-11/h1-16H,17-20H2;2-8H,9H2,1H3,(H,17,18)
InChIKeyNHPXRVBBOLFDQV-UHFFFAOYSA-N
MW835.59 g/mol
LogP10.80
Rot. Bonds11

About [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid

[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid (PubChem CID 159783229) has the molecular formula C44H37Br2NO6 and a molecular weight of 835.59 g/mol. Its IUPAC name is [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
PubChem CID159783229
Molecular FormulaC44H37Br2NO6
Molecular Weight835.59 g/mol
Exact Mass833.10
IUPAC Name[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
SMILESCc1cc(OCc2ccccc2)c(Br)cc1C(=O)O.O=C(c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1)N1Cc2ccccc2C1
InChIInChI=1S/C29H24BrNO3.C15H13BrO3/c30-26-15-25(29(32)31-17-23-13-7-8-14-24(23)18-31)27(33-19-21-9-3-1-4-10-21)16-28(26)34-20-22-11-5-2-6-12-22;1-10-7-14(13(16)8-12(10)15(17)18)19-9-11-5-3-2-4-6-11/h1-16H,17-20H2;2-8H,9H2,1H3,(H,17,18)
InChIKeyNHPXRVBBOLFDQV-UHFFFAOYSA-N
XLogP10.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.59
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879
5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
CID 77174849
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(4-hydroxy-1-methylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 46915491
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 91591578
[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-(5-nitro-1,3-dihydroisoindol-2-yl)methanone
CID 66672501
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[4-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 46915346
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid?
The IUPAC name of [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid (CID 159783229) is [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid.
What is the SMILES notation for [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid?
The canonical SMILES for [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid is Cc1cc(OCc2ccccc2)c(Br)cc1C(=O)O.O=C(c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1)N1Cc2ccccc2C1.
What is the InChIKey of [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid?
The InChIKey is NHPXRVBBOLFDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrNO3.C15H13BrO3/c30-26-15-25(29(32)31-17-23-13-7-8-14-24(23)18-31)27(33-19-21-9-3-1-4-10-21)16-28(26)34-20-22-11-5-2-6-12-22;1-10-7-14(13(16)8-12(10)15(17)18)19-9-11-5-3-2-4-6-11/h1-16H,17-20H2;2-8H,9H2,1H3,(H,17,18).
What are the key properties of [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid?
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid has a molecular weight of 835.59 g/mol, XLogP of 10.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 159783229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).