[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate

C18H11F17O3 — CID 156763883

IUPAC[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
SMILESCOc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC=O)cc1
InChIInChI=1S/C18H11F17O3/c1-37-9-4-2-8(3-5-9)10(38-7-36)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,7,10H,6H2,1H3
InChIKeyKPVYNAUEBRHDAV-UHFFFAOYSA-N
MW598.25 g/mol
LogP7.31
Rot. Bonds12

About [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate (PubChem CID 156763883) has the molecular formula C18H11F17O3 and a molecular weight of 598.25 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
PubChem CID156763883
Molecular FormulaC18H11F17O3
Molecular Weight598.25 g/mol
Exact Mass598.04
IUPAC Name[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate
SMILESCOc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC=O)cc1
InChIInChI=1S/C18H11F17O3/c1-37-9-4-2-8(3-5-9)10(38-7-36)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,7,10H,6H2,1H3
InChIKeyKPVYNAUEBRHDAV-UHFFFAOYSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.25
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate 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

(3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexyl) formate
CID 156764515
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(4-methoxyphenyl)octan-1-ol
CID 156764544
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-4-propan-2-yloxybenzene
CID 156765990
1-tert-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)benzene
CID 156765107
1-methoxy-4-[3,3,4,4,4-pentafluoro-1-(2,2,2-trifluoroethoxy)butyl]benzene
CID 156764494
1-[4-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)phenyl]ethanone
CID 156763228
1-butyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156764892
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-4-nitrobenzene
CID 162347848
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
CID 165389854
1-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
(1-tert-butylperoxy-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl)benzene
CID 175044031

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate?
The IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate (CID 156763883) is [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate.
What is the SMILES notation for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate?
The canonical SMILES for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate is COc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC=O)cc1.
What is the InChIKey of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate?
The InChIKey is KPVYNAUEBRHDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F17O3/c1-37-9-4-2-8(3-5-9)10(38-7-36)6-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h2-5,7,10H,6H2,1H3.
What are the key properties of [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate?
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate has a molecular weight of 598.25 g/mol, XLogP of 7.31, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-(4-methoxyphenyl)decyl] formate is sourced from PubChem (CID 156763883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).