1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene

C30H42F2O2 — CID 140993233

IUPAC1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCCCOc1ccc2c(c1)CCc1c-2cc(F)c(OCCCCCCC)c1F
InChIInChI=1S/C30H42F2O2/c1-3-5-7-9-10-12-13-19-33-24-16-18-25-23(21-24)15-17-26-27(25)22-28(31)30(29(26)32)34-20-14-11-8-6-4-2/h16,18,21-22H,3-15,17,19-20H2,1-2H3
InChIKeyRALMCKQPEZUZCJ-UHFFFAOYSA-N
MW472.66 g/mol
LogP9.21
Rot. Bonds16

About 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene

1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene (PubChem CID 140993233) has the molecular formula C30H42F2O2 and a molecular weight of 472.66 g/mol. Its IUPAC name is 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene
PubChem CID140993233
Molecular FormulaC30H42F2O2
Molecular Weight472.66 g/mol
Exact Mass472.32
IUPAC Name1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene
SMILESCCCCCCCCCOc1ccc2c(c1)CCc1c-2cc(F)c(OCCCCCCC)c1F
InChIInChI=1S/C30H42F2O2/c1-3-5-7-9-10-12-13-19-33-24-16-18-25-23(21-24)15-17-26-27(25)22-28(31)30(29(26)32)34-20-14-11-8-6-4-2/h16,18,21-22H,3-15,17,19-20H2,1-2H3
InChIKeyRALMCKQPEZUZCJ-UHFFFAOYSA-N
XLogP9.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-7-heptoxy-2-pentoxy-9,10-dihydrophenanthrene
CID 21267234
1-fluoro-2-nonoxy-7-propoxy-9,10-dihydrophenanthrene
CID 21267085
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 142316272
2-butoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377936
2-butoxy-1,8-difluoro-7-octoxy-9,10-dihydrophenanthrene
CID 21267281
2-butoxy-7-decoxy-1,8-difluoro-9,10-dihydrophenanthrene
CID 21267454
8-decoxy-3-heptoxy-5,6-dihydrobenzo[f]quinoline
CID 57286195
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
2-decoxy-1,8-difluoro-7-hexoxy-9,10-dihydrophenanthrene
CID 21267463
2-decoxy-1,8-difluoro-7-nonoxy-9,10-dihydrophenanthrene
CID 21267095

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene?
The IUPAC name of 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene (CID 140993233) is 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene.
What is the SMILES notation for 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene?
The canonical SMILES for 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene is CCCCCCCCCOc1ccc2c(c1)CCc1c-2cc(F)c(OCCCCCCC)c1F.
What is the InChIKey of 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene?
The InChIKey is RALMCKQPEZUZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O2/c1-3-5-7-9-10-12-13-19-33-24-16-18-25-23(21-24)15-17-26-27(25)22-28(31)30(29(26)32)34-20-14-11-8-6-4-2/h16,18,21-22H,3-15,17,19-20H2,1-2H3.
What are the key properties of 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene?
1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene has a molecular weight of 472.66 g/mol, XLogP of 9.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-heptoxy-7-nonoxy-9,10-dihydrophenanthrene is sourced from PubChem (CID 140993233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).