7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one

C27H22F2O4 — CID 134579726

IUPAC7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1cc(F)c(OCc1ccccc1)c2-c1c(F)c(O)cc2c1C(=O)CCC2
InChIInChI=1S/C27H22F2O4/c28-19-13-18-17(9-5-10-20(18)30)24(27(19)33-14-15-6-2-1-3-7-15)25-23-16(8-4-11-21(23)31)12-22(32)26(25)29/h1-3,6-7,12-13,32H,4-5,8-11,14H2
InChIKeyJTSAVDANUDAVTA-UHFFFAOYSA-N
MW448.47 g/mol
LogP5.95
Rot. Bonds4

About 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one

7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 134579726) has the molecular formula C27H22F2O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID134579726
Molecular FormulaC27H22F2O4
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1CCCc2c1cc(F)c(OCc1ccccc1)c2-c1c(F)c(O)cc2c1C(=O)CCC2
InChIInChI=1S/C27H22F2O4/c28-19-13-18-17(9-5-10-20(18)30)24(27(19)33-14-15-6-2-1-3-7-15)25-23-16(8-4-11-21(23)31)12-22(32)26(25)29/h1-3,6-7,12-13,32H,4-5,8-11,14H2
InChIKeyJTSAVDANUDAVTA-UHFFFAOYSA-N
XLogP5.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Related Compounds

3-hydroxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676204
6-methyl-5-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 157206888
4-fluoro-6-iodo-5-phenylmethoxy-2,3-dihydro-1H-indene
CID 175348033
6-hydroxy-3,4-dihydro-2H-naphthalen-1-one;6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 139435678
6-phenylmethoxy-2,3-dihydro-1H-inden-5-ol
CID 13059019
2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 165350338
6-(4-phenylmethoxyphenoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 101422030
5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 23385218
8-methoxy-5-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 95561498
1,2,3,5-tetrafluoro-4-phenylmethoxybenzene
CID 167523745
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalene-1-carboxamide
CID 13067348

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one (CID 134579726) is 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one is O=C1CCCc2c1cc(F)c(OCc1ccccc1)c2-c1c(F)c(O)cc2c1C(=O)CCC2.
What is the InChIKey of 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JTSAVDANUDAVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O4/c28-19-13-18-17(9-5-10-20(18)30)24(27(19)33-14-15-6-2-1-3-7-15)25-23-16(8-4-11-21(23)31)12-22(32)26(25)29/h1-3,6-7,12-13,32H,4-5,8-11,14H2.
What are the key properties of 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one?
7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 448.47 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-(3-fluoro-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-6-hydroxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 134579726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).