2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid

C60H30Br8N2O18 — CID 177437803

IUPAC2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
SMILESO=C(Nc1cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1)c1ccc(/C=C\c2ccc(C(=O)Nc3cc(C(=O)Oc4c(Br)cc(Br)cc4C(=O)O)cc(C(=O)Oc4c(Br)cc(Br)cc4C(=O)O)c3)cc2)cc1
InChIInChI=1S/C60H30Br8N2O18/c61-33-17-39(53(73)74)47(43(65)21-33)85-57(81)29-11-30(58(82)86-48-40(54(75)76)18-34(62)22-44(48)66)14-37(13-29)69-51(71)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)52(72)70-38-15-31(59(83)87-49-41(55(77)78)19-35(63)23-45(49)67)12-32(16-38)60(84)88-50-42(56(79)80)20-36(64)24-46(50)68/h1-24H,(H,69,71)(H,70,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/b2-1-
InChIKeyUIBMUPJLFGWXIU-UPHRSURJSA-N
MW1706.13 g/mol
LogP16.13
Rot. Bonds18

About 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid

2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid (PubChem CID 177437803) has the molecular formula C60H30Br8N2O18 and a molecular weight of 1706.13 g/mol. Its IUPAC name is 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid.

Molecular Properties

Compound Name2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
PubChem CID177437803
Molecular FormulaC60H30Br8N2O18
Molecular Weight1706.13 g/mol
Exact Mass1697.50
IUPAC Name2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
SMILESO=C(Nc1cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1)c1ccc(/C=C\c2ccc(C(=O)Nc3cc(C(=O)Oc4c(Br)cc(Br)cc4C(=O)O)cc(C(=O)Oc4c(Br)cc(Br)cc4C(=O)O)c3)cc2)cc1
InChIInChI=1S/C60H30Br8N2O18/c61-33-17-39(53(73)74)47(43(65)21-33)85-57(81)29-11-30(58(82)86-48-40(54(75)76)18-34(62)22-44(48)66)14-37(13-29)69-51(71)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)52(72)70-38-15-31(59(83)87-49-41(55(77)78)19-35(63)23-45(49)67)12-32(16-38)60(84)88-50-42(56(79)80)20-36(64)24-46(50)68/h1-24H,(H,69,71)(H,70,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/b2-1-
InChIKeyUIBMUPJLFGWXIU-UPHRSURJSA-N
XLogP16.13
TPSA312.60 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001706.13
LogP ≤ 516.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid with MolForge

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Related Compounds

2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
2-[3-[2-[2-[2-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 100965336
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
(2,4,6-tribromophenyl) benzoate
CID 13070430
3,5-dibromo-2-[(4-methylbenzoyl)amino]benzoic acid
CID 63111958
[2,4-dibromo-6-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126225196
propan-2-yl 4-[(3,5-dibromo-2-methoxybenzoyl)amino]benzoate
CID 17050274
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991
3,5-dibromo-2-methoxybenzoic acid
CID 643392
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
The IUPAC name of 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid (CID 177437803) is 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid.
What is the SMILES notation for 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
The canonical SMILES for 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid is O=C(Nc1cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)cc(C(=O)Oc2c(Br)cc(Br)cc2C(=O)O)c1)c1ccc(/C=C\c2ccc(C(=O)Nc3cc(C(=O)Oc4c(Br)cc(Br)cc4C(=O)O)cc(C(=O)Oc4c(Br)cc(Br)cc4C(=O)O)c3)cc2)cc1.
What is the InChIKey of 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
The InChIKey is UIBMUPJLFGWXIU-UPHRSURJSA-N. The full InChI is InChI=1S/C60H30Br8N2O18/c61-33-17-39(53(73)74)47(43(65)21-33)85-57(81)29-11-30(58(82)86-48-40(54(75)76)18-34(62)22-44(48)66)14-37(13-29)69-51(71)27-7-3-25(4-8-27)1-2-26-5-9-28(10-6-26)52(72)70-38-15-31(59(83)87-49-41(55(77)78)19-35(63)23-45(49)67)12-32(16-38)60(84)88-50-42(56(79)80)20-36(64)24-46(50)68/h1-24H,(H,69,71)(H,70,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/b2-1-.
What are the key properties of 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid?
2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid has a molecular weight of 1706.13 g/mol, XLogP of 16.13, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(Z)-2-[4-[[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid is sourced from PubChem (CID 177437803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).