[4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

C44H42N2O8 — CID 142623828

IUPAC[4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C3(C)CC4CC(C3)CC(C)(c3ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc3)C4)cc2)cc1C(=O)N(C)C=O
InChIInChI=1S/C44H42N2O8/c1-26-6-7-29(19-36(26)38(48)45(4)25-47)41(51)53-33-13-9-31(10-14-33)43(2)21-27-18-28(22-43)24-44(3,23-27)32-11-15-34(16-12-32)54-42(52)30-8-17-35-37(20-30)40(50)46(5)39(35)49/h6-17,19-20,25,27-28H,18,21-24H2,1-5H3
InChIKeyXZUXCZGGUWIEAS-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.31
Rot. Bonds8

About [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate

[4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 142623828) has the molecular formula C44H42N2O8 and a molecular weight of 726.83 g/mol. Its IUPAC name is [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID142623828
Molecular FormulaC44H42N2O8
Molecular Weight726.83 g/mol
Exact Mass726.29
IUPAC Name[4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(C(=O)Oc2ccc(C3(C)CC4CC(C3)CC(C)(c3ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc3)C4)cc2)cc1C(=O)N(C)C=O
InChIInChI=1S/C44H42N2O8/c1-26-6-7-29(19-36(26)38(48)45(4)25-47)41(51)53-33-13-9-31(10-14-33)43(2)21-27-18-28(22-43)24-44(3,23-27)32-11-15-34(16-12-32)54-42(52)30-8-17-35-37(20-30)40(50)46(5)39(35)49/h6-17,19-20,25,27-28H,18,21-24H2,1-5H3
InChIKeyXZUXCZGGUWIEAS-UHFFFAOYSA-N
XLogP7.31
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
(E)-3-[3'-Adamantan-1-yl-4'-(1,3-dioxo-1,3-dihydroisoindol-2-ylmethoxy)-biphenyl-4yl]-acrylic acid
CID 57397539
[(4bS,8R,8aR)-8-[(1,3-dioxoisoindol-2-yl)methyl]-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
CID 16115072
2-methylphenyl 2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 6458424
Bpi-P-omeph
CID 162341978
[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxymethoxy]phenyl]propan-2-yl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 20588767
[4-[2-[4-(1,3-Dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 88424331
(2,3,4,5,6-Pentafluorophenyl) 2-[1-[6-[(4-methoxyphenyl)-diphenylmethoxy]hexylcarbamoyloxy]ethyl]-1,3-dioxoisoindole-5-carboxylate
CID 90254521
(2,3,4,5,6-Pentafluorophenyl) 2-[2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]ethyl]-1,3-dioxoisoindole-5-carboxylate
CID 90254591
(2,3,4,5,6-Pentafluorophenyl) 2-[3-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
CID 90254598
(2,3,4,5,6-pentafluorophenyl) 2-[(2S)-2-[6-[bis(4-methoxyphenyl)-phenylmethoxy]hexoxycarbonylamino]propyl]-1,3-dioxoisoindole-5-carboxylate
CID 90254696
[4-[1,1,1,3,3,3-hexafluoro-2-[4-(1-hydroxy-3-oxo-2-prop-2-enyl-1H-isoindole-5-carbonyl)oxyphenyl]propan-2-yl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 141796953

Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 142623828) is [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C(=O)Oc2ccc(C3(C)CC4CC(C3)CC(C)(c3ccc(OC(=O)c5ccc6c(c5)C(=O)N(C)C6=O)cc3)C4)cc2)cc1C(=O)N(C)C=O.
What is the InChIKey of [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XZUXCZGGUWIEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O8/c1-26-6-7-29(19-36(26)38(48)45(4)25-47)41(51)53-33-13-9-31(10-14-33)43(2)21-27-18-28(22-43)24-44(3,23-27)32-11-15-34(16-12-32)54-42(52)30-8-17-35-37(20-30)40(50)46(5)39(35)49/h6-17,19-20,25,27-28H,18,21-24H2,1-5H3.
What are the key properties of [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate?
[4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 726.83 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[4-[3-[formyl(methyl)carbamoyl]-4-methylbenzoyl]oxyphenyl]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]phenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 142623828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).