6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

C53H32O34 — CID 174534611

IUPAC6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
SMILESCCCCOC(=O)c1c(C(=O)OC(c2ccccc2)c2ccccc2)c(C(=O)O)c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c1C(=O)OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C53H32O34/c1-2-3-14-84-48(78)33-31(49(79)85-35(15-10-6-4-7-11-15)16-12-8-5-9-13-16)27(46(74)75)28(47(76)77)32(52(82)86-50(80)29-23(42(66)67)19(38(58)59)17(36(54)55)20(39(60)61)24(29)43(68)69)34(33)53(83)87-51(81)30-25(44(70)71)21(40(62)63)18(37(56)57)22(41(64)65)26(30)45(72)73/h4-13,35H,2-3,14H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyQBDSWERYJFDJKA-UHFFFAOYSA-N
MW1212.80 g/mol
LogP3.96
Rot. Bonds24

About 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid

6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (PubChem CID 174534611) has the molecular formula C53H32O34 and a molecular weight of 1212.80 g/mol. Its IUPAC name is 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.

Molecular Properties

Compound Name6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
PubChem CID174534611
Molecular FormulaC53H32O34
Molecular Weight1212.80 g/mol
Exact Mass1212.08
IUPAC Name6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
SMILESCCCCOC(=O)c1c(C(=O)OC(c2ccccc2)c2ccccc2)c(C(=O)O)c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c1C(=O)OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C53H32O34/c1-2-3-14-84-48(78)33-31(49(79)85-35(15-10-6-4-7-11-15)16-12-8-5-9-13-16)27(46(74)75)28(47(76)77)32(52(82)86-50(80)29-23(42(66)67)19(38(58)59)17(36(54)55)20(39(60)61)24(29)43(68)69)34(33)53(83)87-51(81)30-25(44(70)71)21(40(62)63)18(37(56)57)22(41(64)65)26(30)45(72)73/h4-13,35H,2-3,14H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)
InChIKeyQBDSWERYJFDJKA-UHFFFAOYSA-N
XLogP3.96
TPSA586.94 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.80
LogP ≤ 53.96
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid with MolForge

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Related Compounds

bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870
6-[2,3,4-tricarboxy-5-(11-methyldodecoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174325049
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
1,1'-biphenyl;butyl benzoate
CID 67401065
bis(6-ethoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-ethoxycarbonyl-6-hexoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175469455
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
dibutyl benzene-1,2-dicarboxylate
CID 69108201
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368

Frequently Asked Questions

What is the IUPAC name of 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The IUPAC name of 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid (CID 174534611) is 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid.
What is the SMILES notation for 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The canonical SMILES for 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is CCCCOC(=O)c1c(C(=O)OC(c2ccccc2)c2ccccc2)c(C(=O)O)c(C(=O)O)c(C(=O)OC(=O)c2c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c2C(=O)O)c1C(=O)OC(=O)c1c(C(=O)O)c(C(=O)O)c(C(=O)O)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
The InChIKey is QBDSWERYJFDJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32O34/c1-2-3-14-84-48(78)33-31(49(79)85-35(15-10-6-4-7-11-15)16-12-8-5-9-13-16)27(46(74)75)28(47(76)77)32(52(82)86-50(80)29-23(42(66)67)19(38(58)59)17(36(54)55)20(39(60)61)24(29)43(68)69)34(33)53(83)87-51(81)30-25(44(70)71)21(40(62)63)18(37(56)57)22(41(64)65)26(30)45(72)73/h4-13,35H,2-3,14H2,1H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77).
What are the key properties of 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid?
6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid has a molecular weight of 1212.80 g/mol, XLogP of 3.96, 24 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-benzhydryloxycarbonyl-5-butoxycarbonyl-2,3-dicarboxy-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid is sourced from PubChem (CID 174534611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).