3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

C44H42F4O4 — CID 10887045

IUPAC3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESCCCCCCOc1cc(F)c(F)cc1-c1cc2ccccc2c(-c2c(O)c(-c3cc(F)c(F)cc3OCCCCCC)cc3ccccc23)c1O
InChIInChI=1S/C44H42F4O4/c1-3-5-7-13-19-51-39-25-37(47)35(45)23-31(39)33-21-27-15-9-11-17-29(27)41(43(33)49)42-30-18-12-10-16-28(30)22-34(44(42)50)32-24-36(46)38(48)26-40(32)52-20-14-8-6-4-2/h9-12,15-18,21-26,49-50H,3-8,13-14,19-20H2,1-2H3
InChIKeyQBAFTRQOJIXDPW-UHFFFAOYSA-N
MW710.81 g/mol
LogP12.88
Rot. Bonds15

About 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (PubChem CID 10887045) has the molecular formula C44H42F4O4 and a molecular weight of 710.81 g/mol. Its IUPAC name is 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

Compound Name3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
PubChem CID10887045
Molecular FormulaC44H42F4O4
Molecular Weight710.81 g/mol
Exact Mass710.30
IUPAC Name3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
SMILESCCCCCCOc1cc(F)c(F)cc1-c1cc2ccccc2c(-c2c(O)c(-c3cc(F)c(F)cc3OCCCCCC)cc3ccccc23)c1O
InChIInChI=1S/C44H42F4O4/c1-3-5-7-13-19-51-39-25-37(47)35(45)23-31(39)33-21-27-15-9-11-17-29(27)41(43(33)49)42-30-18-12-10-16-28(30)22-34(44(42)50)32-24-36(46)38(48)26-40(32)52-20-14-8-6-4-2/h9-12,15-18,21-26,49-50H,3-8,13-14,19-20H2,1-2H3
InChIKeyQBAFTRQOJIXDPW-UHFFFAOYSA-N
XLogP12.88
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.81
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 100970087
4,5-dihexoxyhexacyclo[14.7.1.02,7.08,24.09,14.018,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene
CID 177405300
[4-[3-(hydroxymethyl)-2-octoxynaphthalen-1-yl]-3-octoxynaphthalen-2-yl]methanol
CID 122402646
1-(2-pentoxynaphthalen-1-yl)naphthalen-2-ol
CID 58560218
6-(2,5-dihexoxyphenyl)-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 100970086
1-butoxy-6,7-difluoronaphthalene
CID 70812007
1-nonoxyanthracene
CID 86193569
1,4-didodecoxynaphthalene
CID 21304164
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
3,4-dihexoxynaphthalen-1-ol
CID 19873008
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
2-tridecoxyphenol
CID 67178320

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The IUPAC name of 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (CID 10887045) is 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.
What is the SMILES notation for 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The canonical SMILES for 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is CCCCCCOc1cc(F)c(F)cc1-c1cc2ccccc2c(-c2c(O)c(-c3cc(F)c(F)cc3OCCCCCC)cc3ccccc23)c1O.
What is the InChIKey of 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
The InChIKey is QBAFTRQOJIXDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F4O4/c1-3-5-7-13-19-51-39-25-37(47)35(45)23-31(39)33-21-27-15-9-11-17-29(27)41(43(33)49)42-30-18-12-10-16-28(30)22-34(44(42)50)32-24-36(46)38(48)26-40(32)52-20-14-8-6-4-2/h9-12,15-18,21-26,49-50H,3-8,13-14,19-20H2,1-2H3.
What are the key properties of 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?
3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol has a molecular weight of 710.81 g/mol, XLogP of 12.88, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-difluoro-2-hexoxyphenyl)-1-[3-(4,5-difluoro-2-hexoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 10887045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).