2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid

C19H15ClO2 — CID 67758055

IUPAC2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C\CCl)c1ccccc1C=C2
InChIInChI=1S/C19H15ClO2/c20-10-9-17-16-4-2-1-3-14(16)7-8-15-6-5-13(11-18(15)17)12-19(21)22/h1-9,11H,10,12H2,(H,21,22)/b17-9-
InChIKeyDJOFUPYCACHXJR-MFOYZWKCSA-N
MW310.78 g/mol
LogP4.47
Rot. Bonds3

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

2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid (PubChem CID 67758055) has the molecular formula C19H15ClO2 and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
PubChem CID67758055
Molecular FormulaC19H15ClO2
Molecular Weight310.78 g/mol
Exact Mass310.08
IUPAC Name2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)/C(=C\CCl)c1ccccc1C=C2
InChIInChI=1S/C19H15ClO2/c20-10-9-17-16-4-2-1-3-14(16)7-8-15-6-5-13(11-18(15)17)12-19(21)22/h1-9,11H,10,12H2,(H,21,22)/b17-9-
InChIKeyDJOFUPYCACHXJR-MFOYZWKCSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 54.47
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 2-[(2Z)-2-(2-chloroethylidene)-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-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid (CID 67758055) is 2-[(2Z)-2-(2-chloroethylidene)-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-[(2Z)-2-(2-chloroethylidene)-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-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid is O=C(O)Cc1ccc2c(c1)/C(=C\CCl)c1ccccc1C=C2.
What is the InChIKey of 2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid?
The InChIKey is DJOFUPYCACHXJR-MFOYZWKCSA-N. The full InChI is InChI=1S/C19H15ClO2/c20-10-9-17-16-4-2-1-3-14(16)7-8-15-6-5-13(11-18(15)17)12-19(21)22/h1-9,11H,10,12H2,(H,21,22)/b17-9-.
What are the key properties of 2-[(2Z)-2-(2-chloroethylidene)-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]acetic acid?
2-[(2Z)-2-(2-chloroethylidene)-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 310.78 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-chloroethylidene)-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 67758055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).