1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene

C23H28F2O — CID 174404195

IUPAC1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1F)CCc1c-2ccc(OCCC)c1F
InChIInChI=1S/C23H28F2O/c1-3-5-6-7-8-16-9-10-17-18-13-14-21(26-15-4-2)23(25)20(18)12-11-19(17)22(16)24/h9-10,13-14H,3-8,11-12,15H2,1-2H3
InChIKeyHCXVDDCMQCTHHU-UHFFFAOYSA-N
MW358.47 g/mol
LogP6.64
Rot. Bonds8

About 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene

1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene (PubChem CID 174404195) has the molecular formula C23H28F2O and a molecular weight of 358.47 g/mol. Its IUPAC name is 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
PubChem CID174404195
Molecular FormulaC23H28F2O
Molecular Weight358.47 g/mol
Exact Mass358.21
IUPAC Name1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene
SMILESCCCCCCc1ccc2c(c1F)CCc1c-2ccc(OCCC)c1F
InChIInChI=1S/C23H28F2O/c1-3-5-6-7-8-16-9-10-17-18-13-14-21(26-15-4-2)23(25)20(18)12-11-19(17)22(16)24/h9-10,13-14H,3-8,11-12,15H2,1-2H3
InChIKeyHCXVDDCMQCTHHU-UHFFFAOYSA-N
XLogP6.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
1,8-difluoro-2-heptyl-7-hexyl-9,10-dihydrophenanthrene
CID 174389855
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
7-fluoro-8-heptoxy-3-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57165176
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234
7-fluoro-3-heptoxy-8-octoxy-5,6-dihydrobenzo[f]quinoline
CID 57174926
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
2-decoxy-1,8-difluoro-7-octylphenanthrene
CID 150546120

Frequently Asked Questions

What is the IUPAC name of 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene?
The IUPAC name of 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene (CID 174404195) is 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene.
What is the SMILES notation for 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene?
The canonical SMILES for 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene is CCCCCCc1ccc2c(c1F)CCc1c-2ccc(OCCC)c1F.
What is the InChIKey of 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene?
The InChIKey is HCXVDDCMQCTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O/c1-3-5-6-7-8-16-9-10-17-18-13-14-21(26-15-4-2)23(25)20(18)12-11-19(17)22(16)24/h9-10,13-14H,3-8,11-12,15H2,1-2H3.
What are the key properties of 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene?
1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene has a molecular weight of 358.47 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-difluoro-2-hexyl-7-propoxy-9,10-dihydrophenanthrene is sourced from PubChem (CID 174404195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).