2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol

C19H19ClO2 — CID 11834012

IUPAC2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol
SMILESOCCOC/C=C1\c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H19ClO2/c20-16-8-7-15-6-5-14-3-1-2-4-17(14)18(19(15)13-16)9-11-22-12-10-21/h1-4,7-9,13,21H,5-6,10-12H2/b18-9+
InChIKeyNYYFZMQERDXDCE-GIJQJNRQSA-N
MW314.81 g/mol
LogP3.88
Rot. Bonds4

About 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol

2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol (PubChem CID 11834012) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol.

Molecular Properties

Compound Name2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol
PubChem CID11834012
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Name2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol
SMILESOCCOC/C=C1\c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H19ClO2/c20-16-8-7-15-6-5-14-3-1-2-4-17(14)18(19(15)13-16)9-11-22-12-10-21/h1-4,7-9,13,21H,5-6,10-12H2/b18-9+
InChIKeyNYYFZMQERDXDCE-GIJQJNRQSA-N
XLogP3.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Bis(4-Chlorophenyl)-2-propen-1-yloxy)ethanol
CID 10782137
2-[2-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]ethanol
CID 10945846
2-[(Z)-3-(3-chlorophenyl)-3-phenylprop-2-enoxy]ethanol
CID 21266321
(E)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)prop-2-en-1-ol
CID 21528409
2-(3-(3-Chlorophenyl)-3-phenyl-2-propen-1-yloxy)ethanol
CID 53778374
3-(5-Chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)prop-2-en-1-ol
CID 53817254
2-chloro-10,11-dihydro-5H-dibenzo-[a,d]cyclohepten-5-ylideneacetic acid ethyl ester
CID 54425663
(2E)-6-chloro-2-(2-methoxyethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 59769974
(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethanol
CID 59770261
(2Z)-2-(1-bromo-2-methoxyethylidene)-6-chlorotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 59770491
(Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)prop-2-en-1-ol
CID 68137861
2-(2-Chloro-10,11-dihydro-dibenzo[a,d]cyclohepten-5-ylidene)-ethanol
CID 68933976

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol?
The IUPAC name of 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol (CID 11834012) is 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol.
What is the SMILES notation for 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol?
The canonical SMILES for 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol is OCCOC/C=C1\c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol?
The InChIKey is NYYFZMQERDXDCE-GIJQJNRQSA-N. The full InChI is InChI=1S/C19H19ClO2/c20-16-8-7-15-6-5-14-3-1-2-4-17(14)18(19(15)13-16)9-11-22-12-10-21/h1-4,7-9,13,21H,5-6,10-12H2/b18-9+.
What are the key properties of 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol?
2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol has a molecular weight of 314.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)ethoxy]ethanol is sourced from PubChem (CID 11834012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).