(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid

C17H13ClO2 — CID 20527496

IUPAC(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid
SMILESO=C(O)/C=C1\c2ccccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C17H13ClO2/c18-13-7-8-15-12(9-13)6-5-11-3-1-2-4-14(11)16(15)10-17(19)20/h1-4,7-10H,5-6H2,(H,19,20)/b16-10+
InChIKeyFZGXWBDVNAMTFQ-MHWRWJLKSA-N
MW284.74 g/mol
LogP3.95
Rot. Bonds1

About (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid

(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid (PubChem CID 20527496) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid
PubChem CID20527496
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid
SMILESO=C(O)/C=C1\c2ccccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C17H13ClO2/c18-13-7-8-15-12(9-13)6-5-11-3-1-2-4-14(11)16(15)10-17(19)20/h1-4,7-10H,5-6H2,(H,19,20)/b16-10+
InChIKeyFZGXWBDVNAMTFQ-MHWRWJLKSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid?
The IUPAC name of (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid (CID 20527496) is (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid is O=C(O)/C=C1\c2ccccc2CCc2cc(Cl)ccc21.
What is the InChIKey of (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid?
The InChIKey is FZGXWBDVNAMTFQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H13ClO2/c18-13-7-8-15-12(9-13)6-5-11-3-1-2-4-14(11)16(15)10-17(19)20/h1-4,7-10H,5-6H2,(H,19,20)/b16-10+.
What are the key properties of (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid?
(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid has a molecular weight of 284.74 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid is sourced from PubChem (CID 20527496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).