2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene

C28H38F2O2 — CID 21267454

IUPAC2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
SMILESCCCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCC)c1F
InChIInChI=1S/C28H38F2O2/c1-3-5-7-8-9-10-11-12-20-32-26-18-16-22-21-15-17-25(31-19-6-4-2)27(29)23(21)13-14-24(22)28(26)30/h15-18H,3-14,19-20H2,1-2H3
InChIKeyPKIZGUUZCPOKGU-UHFFFAOYSA-N
MW444.61 g/mol
LogP8.43
Rot. Bonds14

About 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene

2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene (PubChem CID 21267454) has the molecular formula C28H38F2O2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
PubChem CID21267454
Molecular FormulaC28H38F2O2
Molecular Weight444.61 g/mol
Exact Mass444.28
IUPAC Name2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
SMILESCCCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCC)c1F
InChIInChI=1S/C28H38F2O2/c1-3-5-7-8-9-10-11-12-20-32-26-18-16-22-21-15-17-25(31-19-6-4-2)27(29)23(21)13-14-24(22)28(26)30/h15-18H,3-14,19-20H2,1-2H3
InChIKeyPKIZGUUZCPOKGU-UHFFFAOYSA-N
XLogP8.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
CID 21267095
1,8-difluoro-2-heptoxy-7-pentoxy-9,10-dihydrophenanthrene
CID 21267371
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234
1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
7-fluoro-8-heptoxy-3-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57165176
7-fluoro-3-heptoxy-8-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57174926
1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
CID 174404195
2-butoxy-7-ethoxy-1,8-difluoro-9H-fluorene
CID 12067450
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene?
The IUPAC name of 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene (CID 21267454) is 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene?
The canonical SMILES for 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene is CCCCCCCCCCOc1ccc2c(c1F)CCc1c-2ccc(OCCCC)c1F.
What is the InChIKey of 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene?
The InChIKey is PKIZGUUZCPOKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O2/c1-3-5-7-8-9-10-11-12-20-32-26-18-16-22-21-15-17-25(31-19-6-4-2)27(29)23(21)13-14-24(22)28(26)30/h15-18H,3-14,19-20H2,1-2H3.
What are the key properties of 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene?
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene has a molecular weight of 444.61 g/mol, XLogP of 8.43, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene is sourced from PubChem (CID 21267454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).