2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol

C17H17ClO2 — CID 115816661

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol
SMILESCOc1cc(Cl)ccc1C(O)CC1Cc2ccccc21
InChIInChI=1S/C17H17ClO2/c1-20-17-10-13(18)6-7-15(17)16(19)9-12-8-11-4-2-3-5-14(11)12/h2-7,10,12,16,19H,8-9H2,1H3
InChIKeyVFAQHAOPMRNYLI-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.11
Rot. Bonds4

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol (PubChem CID 115816661) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol
PubChem CID115816661
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol
SMILESCOc1cc(Cl)ccc1C(O)CC1Cc2ccccc21
InChIInChI=1S/C17H17ClO2/c1-20-17-10-13(18)6-7-15(17)16(19)9-12-8-11-4-2-3-5-14(11)12/h2-7,10,12,16,19H,8-9H2,1H3
InChIKeyVFAQHAOPMRNYLI-UHFFFAOYSA-N
XLogP4.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
1-(4-chloro-2-methoxyphenyl)-2-phenylethanol
CID 63017540
1-(4-chloro-2-methoxyphenyl)propan-1-ol
CID 115787726
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-2-fluorophenyl)ethanol
CID 66418586
1-(4-chloro-2-methoxyphenyl)-3-phenylpropan-1-ol
CID 114978934
(1R)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 106820012
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-2-methoxyphenyl)ethanol
CID 115821259
(3S)-3-(4-chloro-2-methoxyphenyl)-3-hydroxypropanoic acid
CID 96804173
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-4-methylthiophen-2-yl)ethanol
CID 103408111
1-(5-chloro-2-methoxyphenyl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547438
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 115816721
1-(4-chloro-2-methoxyphenyl)-2-(2,3-dihydro-1H-inden-5-yl)ethanol
CID 115803420

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol (CID 115816661) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol is COc1cc(Cl)ccc1C(O)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol?
The InChIKey is VFAQHAOPMRNYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-20-17-10-13(18)6-7-15(17)16(19)9-12-8-11-4-2-3-5-14(11)12/h2-7,10,12,16,19H,8-9H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol has a molecular weight of 288.77 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-2-methoxyphenyl)ethanol is sourced from PubChem (CID 115816661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).