3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene

C22H24O — CID 118679832

IUPAC3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc(OCC2=C(c3ccc4c(c3)CC4)CCCCC2)cc1
InChIInChI=1S/C22H24O/c1-3-7-20(16-23-21-8-4-2-5-9-21)22(10-6-1)19-14-12-17-11-13-18(17)15-19/h2,4-5,8-9,12,14-15H,1,3,6-7,10-11,13,16H2
InChIKeyODNWTBQKOVLXOK-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.58
Rot. Bonds4

About 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 118679832) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID118679832
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESc1ccc(OCC2=C(c3ccc4c(c3)CC4)CCCCC2)cc1
InChIInChI=1S/C22H24O/c1-3-7-20(16-23-21-8-4-2-5-9-21)22(10-6-1)19-14-12-17-11-13-18(17)15-19/h2,4-5,8-9,12,14-15H,1,3,6-7,10-11,13,16H2
InChIKeyODNWTBQKOVLXOK-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

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Related Compounds

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CID 86191372
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CID 118679821
7-(4-phenylmethoxythiophen-2-yl)-3,4-dihydro-1H-naphthalen-2-one
CID 174612461
2-fluoro-6-[(2-phenylcyclohexen-1-yl)methoxy]benzaldehyde
CID 90426997
2-[4-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)phenyl]pyridine
CID 177102277
5-ethyl-2-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-1,3-difluorobenzene
CID 162702604
N-(2,3-dihydro-1H-inden-5-ylmethyl)-2-phenoxyacetamide
CID 110780371
(1Z)-1,2-diphenylcyclododecene
CID 5378897
2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)-4,5-dihydro-1H-imidazole
CID 28918717
N-(3-phenoxypropyl)-2,3-dihydro-1H-inden-5-amine
CID 60679696
N-(cyclododecylideneamino)-4-(phenoxymethyl)benzamide
CID 4225123
5-[(2-bromophenyl)methoxy]-2,3-dihydro-1H-indene
CID 60644006

Frequently Asked Questions

What is the IUPAC name of 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 118679832) is 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene is c1ccc(OCC2=C(c3ccc4c(c3)CC4)CCCCC2)cc1.
What is the InChIKey of 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is ODNWTBQKOVLXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-3-7-20(16-23-21-8-4-2-5-9-21)22(10-6-1)19-14-12-17-11-13-18(17)15-19/h2,4-5,8-9,12,14-15H,1,3,6-7,10-11,13,16H2.
What are the key properties of 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 304.43 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(phenoxymethyl)cyclohepten-1-yl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 118679832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).