1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene

C26H35FO2 — CID 21267234

IUPAC1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCOc1ccc2c(c1)CCc1c-2ccc(OCCCCC)c1F
InChIInChI=1S/C26H35FO2/c1-3-5-7-8-10-17-28-21-12-14-22-20(19-21)11-13-24-23(22)15-16-25(26(24)27)29-18-9-6-4-2/h12,14-16,19H,3-11,13,17-18H2,1-2H3
InChIKeySPFPGEKDDUVZIP-UHFFFAOYSA-N
MW398.56 g/mol
LogP7.51
Rot. Bonds12

About 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene

1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene (PubChem CID 21267234) has the molecular formula C26H35FO2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
PubChem CID21267234
Molecular FormulaC26H35FO2
Molecular Weight398.56 g/mol
Exact Mass398.26
IUPAC Name1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCOc1ccc2c(c1)CCc1c-2ccc(OCCCCC)c1F
InChIInChI=1S/C26H35FO2/c1-3-5-7-8-10-17-28-21-12-14-22-20(19-21)11-13-24-23(22)15-16-25(26(24)27)29-18-9-6-4-2/h12,14-16,19H,3-11,13,17-18H2,1-2H3
InChIKeySPFPGEKDDUVZIP-UHFFFAOYSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.56
LogP ≤ 57.51
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

1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
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
1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene
CID 140993233
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
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
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene?
The IUPAC name of 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene (CID 21267234) is 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene.
What is the SMILES notation for 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene?
The canonical SMILES for 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene is CCCCCCCOc1ccc2c(c1)CCc1c-2ccc(OCCCCC)c1F.
What is the InChIKey of 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene?
The InChIKey is SPFPGEKDDUVZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FO2/c1-3-5-7-8-10-17-28-21-12-14-22-20(19-21)11-13-24-23(22)15-16-25(26(24)27)29-18-9-6-4-2/h12,14-16,19H,3-11,13,17-18H2,1-2H3.
What are the key properties of 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene?
1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene has a molecular weight of 398.56 g/mol, XLogP of 7.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene is sourced from PubChem (CID 21267234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).