(2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid

C18H13ClO2 — CID 19088581

IUPAC(2E)-2-(2-chloroethylidene)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/CCl)c1ccccc1C=C2
InChIInChI=1S/C18H13ClO2/c19-10-9-16-15-4-2-1-3-12(15)5-6-13-7-8-14(18(20)21)11-17(13)16/h1-9,11H,10H2,(H,20,21)/b16-9+
InChIKeyCWZLIGDPFAFBEB-CXUHLZMHSA-N
MW296.75 g/mol
LogP4.54
Rot. Bonds2

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

(2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid (PubChem CID 19088581) has the molecular formula C18H13ClO2 and a molecular weight of 296.75 g/mol. Its IUPAC name is (2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
PubChem CID19088581
Molecular FormulaC18H13ClO2
Molecular Weight296.75 g/mol
Exact Mass296.06
IUPAC Name(2E)-2-(2-chloroethylidene)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/CCl)c1ccccc1C=C2
InChIInChI=1S/C18H13ClO2/c19-10-9-16-15-4-2-1-3-12(15)5-6-13-7-8-14(18(20)21)11-17(13)16/h1-9,11H,10H2,(H,20,21)/b16-9+
InChIKeyCWZLIGDPFAFBEB-CXUHLZMHSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The IUPAC name of (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) is (2E)-2-(2-chloroethylidene)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 (2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The canonical SMILES for (2E)-2-(2-chloroethylidene)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/CCl)c1ccccc1C=C2.
What is the InChIKey of (2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
The InChIKey is CWZLIGDPFAFBEB-CXUHLZMHSA-N. The full InChI is InChI=1S/C18H13ClO2/c19-10-9-16-15-4-2-1-3-12(15)5-6-13-7-8-14(18(20)21)11-17(13)16/h1-9,11H,10H2,(H,20,21)/b16-9+.
What are the key properties of (2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid?
(2E)-2-(2-chloroethylidene)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 296.75 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-chloroethylidene)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 19088581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).