(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

C25H18N2O2 — CID 15704236

IUPAC(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1C=C2
InChIInChI=1S/C25H18N2O2/c28-25(29)19-12-11-18-10-9-17-5-1-2-6-20(17)21(22(18)15-19)13-14-27-16-26-23-7-3-4-8-24(23)27/h1-13,15-16H,14H2,(H,28,29)/b21-13-
InChIKeySHJYEOVVYDUPKV-BKUYFWCQSA-N
MW378.43 g/mol
LogP5.35
Rot. Bonds3

About (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (PubChem CID 15704236) has the molecular formula C25H18N2O2 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
PubChem CID15704236
Molecular FormulaC25H18N2O2
Molecular Weight378.43 g/mol
Exact Mass378.14
IUPAC Name(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1C=C2
InChIInChI=1S/C25H18N2O2/c28-25(29)19-12-11-18-10-9-17-5-1-2-6-20(17)21(22(18)15-19)13-14-27-16-26-23-7-3-4-8-24(23)27/h1-13,15-16H,14H2,(H,28,29)/b21-13-
InChIKeySHJYEOVVYDUPKV-BKUYFWCQSA-N
XLogP5.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 15704233
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 54232627
11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzothiepine-2-carboxylic acid
CID 57064947
(2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
CID 19088581
(11E)-11-[2-(benzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088557
(11E)-11-[2-(5-methoxycarbonylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19088548
(11E)-11-[2-[6-(phenoxymethyl)benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 67757304
(11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-3-carboxylic acid
CID 10024547
4-(benzimidazol-1-yl)but-2-enoic acid
CID 76941121
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
(11E)-11-[2-(5-methylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 19088622
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The IUPAC name of (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (CID 15704236) is (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.
What is the SMILES notation for (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The canonical SMILES for (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid is O=C(O)c1ccc2c(c1)/C(=C\Cn1cnc3ccccc31)c1ccccc1C=C2.
What is the InChIKey of (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The InChIKey is SHJYEOVVYDUPKV-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H18N2O2/c28-25(29)19-12-11-18-10-9-17-5-1-2-6-20(17)21(22(18)15-19)13-14-27-16-26-23-7-3-4-8-24(23)27/h1-13,15-16H,14H2,(H,28,29)/b21-13-.
What are the key properties of (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
(2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(benzimidazol-1-yl)ethylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid is sourced from PubChem (CID 15704236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).