4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C17H16O2 — CID 123774100

IUPAC4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCCc1ccc2c(c1OCc1ccccc1)C(=O)C2
InChIInChI=1S/C17H16O2/c1-2-13-8-9-14-10-15(18)16(14)17(13)19-11-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
InChIKeyLPFNZHVITHWCNZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.57
Rot. Bonds4

About 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one

4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 123774100) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID123774100
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCCc1ccc2c(c1OCc1ccccc1)C(=O)C2
InChIInChI=1S/C17H16O2/c1-2-13-8-9-14-10-15(18)16(14)17(13)19-11-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
InChIKeyLPFNZHVITHWCNZ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-phenyl-2-phenylmethoxybenzene
CID 123935467
5-hydroxy-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134964342
(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638769
2-ethoxy-1-ethyl-3-phenylmethoxybenzene
CID 173205995
1-ethyl-3,5-dimethyl-2-phenylmethoxybenzene
CID 142077651
[4-ethyl-3-(6-methyl-3-pyridinyl)-2-phenylmethoxyphenyl]methanol
CID 68991163
N-(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638767
2-(2-methylprop-2-enyl)-1,5-bis(phenylmethoxy)anthracene-9,10-dione
CID 56934567
8-methylidene-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene;4-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 160808164
2-chloro-5-phenylmethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 102362654
5-ethyl-2-methyl-4-phenylmethoxy-1H-pyrazol-3-one
CID 118244689
5-(diethylaminomethyl)-2-ethyl-3-phenylmethoxy-1H-pyridin-4-one
CID 42631078

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 123774100) is 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one is CCc1ccc2c(c1OCc1ccccc1)C(=O)C2.
What is the InChIKey of 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is LPFNZHVITHWCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-13-8-9-14-10-15(18)16(14)17(13)19-11-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3.
What are the key properties of 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 252.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 123774100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).