3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

C17H16O2 — CID 62730603

IUPAC3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C17H16O2/c18-17-9-5-4-6-13-10-11-15(12-16(13)17)19-14-7-2-1-3-8-14/h1-3,7-8,10-12H,4-6,9H2
InChIKeyDAGPCVYUCPCRDK-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.39
Rot. Bonds2

About 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one

3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (PubChem CID 62730603) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.

Molecular Properties

Compound Name3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
PubChem CID62730603
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
SMILESO=C1CCCCc2ccc(Oc3ccccc3)cc21
InChIInChI=1S/C17H16O2/c18-17-9-5-4-6-13-10-11-15(12-16(13)17)19-14-7-2-1-3-8-14/h1-3,7-8,10-12H,4-6,9H2
InChIKeyDAGPCVYUCPCRDK-UHFFFAOYSA-N
XLogP4.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-phenylmethoxyphenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 101422030
3,3-dimethyl-6-phenoxy-2H-inden-1-one
CID 79837455
6-(4-aminophenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 89318567
5-chloro-3-phenoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63512515
(2E)-2-[(3-phenoxyphenyl)methylidene]cyclohexan-1-one
CID 68642997
2-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)oxy]butanoic acid
CID 70243662
2,3-dihydro-1H-indene;3,4-dihydro-2H-naphthalen-1-one;9H-fluorene;1,2,3,4-tetrahydronaphthalene
CID 158268251
6,7-diphenyl-3,4-dihydro-2H-naphthalen-1-one
CID 102006717
2-[hydroxy-(3-phenoxyphenyl)methylidene]cyclohexane-1,3-dione
CID 155663851
7-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18973211
oxophosphanium;phenoxybenzene
CID 161329594
2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 165350338

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The IUPAC name of 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one (CID 62730603) is 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one.
What is the SMILES notation for 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The canonical SMILES for 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is O=C1CCCCc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
The InChIKey is DAGPCVYUCPCRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c18-17-9-5-4-6-13-10-11-15(12-16(13)17)19-14-7-2-1-3-8-14/h1-3,7-8,10-12H,4-6,9H2.
What are the key properties of 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one?
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one has a molecular weight of 252.31 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one is sourced from PubChem (CID 62730603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).