2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid

C28H24N2O2 — CID 15704238

IUPAC2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
SMILESCc1cc2ncn(C/C=C3\c4ccccc4C=Cc4ccc(CC(=O)O)cc43)c2cc1C
InChIInChI=1S/C28H24N2O2/c1-18-13-26-27(14-19(18)2)30(17-29-26)12-11-24-23-6-4-3-5-21(23)9-10-22-8-7-20(15-25(22)24)16-28(31)32/h3-11,13-15,17H,12,16H2,1-2H3,(H,31,32)/b24-11+
InChIKeyQPYWNTFTCURVHL-BHGWPJFGSA-N
MW420.51 g/mol
LogP5.90
Rot. Bonds4

About 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid

2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid (PubChem CID 15704238) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
PubChem CID15704238
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
SMILESCc1cc2ncn(C/C=C3\c4ccccc4C=Cc4ccc(CC(=O)O)cc43)c2cc1C
InChIInChI=1S/C28H24N2O2/c1-18-13-26-27(14-19(18)2)30(17-29-26)12-11-24-23-6-4-3-5-21(23)9-10-22-8-7-20(15-25(22)24)16-28(31)32/h3-11,13-15,17H,12,16H2,1-2H3,(H,31,32)/b24-11+
InChIKeyQPYWNTFTCURVHL-BHGWPJFGSA-N
XLogP5.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid?
The IUPAC name of 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid (CID 15704238) is 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid is Cc1cc2ncn(C/C=C3\c4ccccc4C=Cc4ccc(CC(=O)O)cc43)c2cc1C.
What is the InChIKey of 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid?
The InChIKey is QPYWNTFTCURVHL-BHGWPJFGSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-18-13-26-27(14-19(18)2)30(17-29-26)12-11-24-23-6-4-3-5-21(23)9-10-22-8-7-20(15-25(22)24)16-28(31)32/h3-11,13-15,17H,12,16H2,1-2H3,(H,31,32)/b24-11+.
What are the key properties of 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid?
2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid has a molecular weight of 420.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid is sourced from PubChem (CID 15704238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).