3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene

C20H18F4O2 — CID 90128808

IUPAC3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene
SMILESCCCOc1cc2ccc3cc(CCOC)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C20H18F4O2/c1-3-7-26-14-10-12-5-4-11-9-13(6-8-25-2)17(21)19(23)15(11)16(12)20(24)18(14)22/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeySIQAPTXUFQHYRQ-UHFFFAOYSA-N
MW366.35 g/mol
LogP5.53
Rot. Bonds6

About 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene

3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene (PubChem CID 90128808) has the molecular formula C20H18F4O2 and a molecular weight of 366.35 g/mol. Its IUPAC name is 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene.

Molecular Properties

Compound Name3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene
PubChem CID90128808
Molecular FormulaC20H18F4O2
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene
SMILESCCCOc1cc2ccc3cc(CCOC)c(F)c(F)c3c2c(F)c1F
InChIInChI=1S/C20H18F4O2/c1-3-7-26-14-10-12-5-4-11-9-13(6-8-25-2)17(21)19(23)15(11)16(12)20(24)18(14)22/h4-5,9-10H,3,6-8H2,1-2H3
InChIKeySIQAPTXUFQHYRQ-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-[(E)-prop-1-enoxy]phenanthrene
CID 90128842
1-[2,3-difluoro-4-(2-methoxyethyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 90128779
1,2,8-trifluoro-3-(2-methoxyethyl)-7-(2-methylpropoxy)naphthalene
CID 90128805
1,2,8-trifluoro-3-(2-methoxyethyl)-7-(4-methoxyphenyl)naphthalene;1,2,8-trifluoro-3-(2-methoxyethyl)-7-(4-propoxyphenyl)naphthalene;1,2,8-trifluoro-3-methoxy-7-[4-(2-methylpropoxy)phenyl]naphthalene
CID 159551358
3-[2-(4-butylcyclohexyl)ethyl]-1,2,8-trifluoro-7-propoxynaphthalene
CID 58675802
3,4,5-trifluoro-6-propoxynaphthalen-2-ol
CID 46221563
1,2,8-trifluoro-3-methoxy-7-(4-propoxyphenyl)naphthalene
CID 90128789
2,3,6,7-tetrapropoxyanthracene
CID 102343273
4,6-difluoro-3-propoxy-7-propyldibenzofuran
CID 118372761
1,2,8-trifluoro-3-methyl-7-(1,7,8-trifluoro-6-pentoxynaphthalen-2-yl)biphenylene
CID 134465081
2,3-difluoro-1-(2-methoxyethyl)-4-[(E)-prop-1-enoxy]benzene
CID 90128758
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene?
The IUPAC name of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene (CID 90128808) is 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene.
What is the SMILES notation for 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene?
The canonical SMILES for 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene is CCCOc1cc2ccc3cc(CCOC)c(F)c(F)c3c2c(F)c1F.
What is the InChIKey of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene?
The InChIKey is SIQAPTXUFQHYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4O2/c1-3-7-26-14-10-12-5-4-11-9-13(6-8-25-2)17(21)19(23)15(11)16(12)20(24)18(14)22/h4-5,9-10H,3,6-8H2,1-2H3.
What are the key properties of 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene?
3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene has a molecular weight of 366.35 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrafluoro-2-(2-methoxyethyl)-7-propoxyphenanthrene is sourced from PubChem (CID 90128808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).