3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate

C30H19F17O2 — CID 139203997

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H19F17O2/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)13-14-49-20(48)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)22(18)21(16)17/h1,4-5,7-12H,2-3,6,13-14H2
InChIKeyVFGYCXQWWDUURU-UHFFFAOYSA-N
MW734.45 g/mol
LogP10.85
Rot. Bonds13

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate (PubChem CID 139203997) has the molecular formula C30H19F17O2 and a molecular weight of 734.45 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate
PubChem CID139203997
Molecular FormulaC30H19F17O2
Molecular Weight734.45 g/mol
Exact Mass734.11
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H19F17O2/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)13-14-49-20(48)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)22(18)21(16)17/h1,4-5,7-12H,2-3,6,13-14H2
InChIKeyVFGYCXQWWDUURU-UHFFFAOYSA-N
XLogP10.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.45
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate with MolForge

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Related Compounds

1-Pyrenebutanoic acid
CID 76977
Ethyl 2-cyano-3,3-DI(1-naphthyl)propionate
CID 246643
Ethyl 2-naphthylacetate
CID 256821
9-Anthracenepropionic acid
CID 170457
4-(3-Phenanthryl)butanoic acid
CID 96904
Ethyl 2-cyano-3-naphthalen-1-yl-3-naphthalen-2-ylpropanoate
CID 11153185
Ethyl 2-cyano-3-(4-methylphenyl)-3-naphthalen-1-ylpropanoate
CID 11175308
Ethyl 2-cyano-3-(1-naphthyl)-3-[2-(trifluoromethyl)phenyl]propanoate
CID 11474983
9,10-Anthracenedipropionic acid
CID 156152
3-(10-Methyl-9-anthryl)propanoic acid
CID 446967
1-Pyreneacetic acid
CID 186770
9,10-Dihydro-9,10-ethanoanthracene-11-carboxylic acid methyl ester
CID 275804

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-heptadecafluorodecyl 4-pyren-1-ylbutanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate (CID 139203997) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate?
The InChIKey is VFGYCXQWWDUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F17O2/c31-23(32,24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)30(45,46)47)13-14-49-20(48)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)22(18)21(16)17/h1,4-5,7-12H,2-3,6,13-14H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 4-pyren-1-ylbutanoate has a molecular weight of 734.45 g/mol, XLogP of 10.85, 13 rotatable bonds, 0 hydrogen bond donors, and 2 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-heptadecafluorodecyl 4-pyren-1-ylbutanoate is sourced from PubChem (CID 139203997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).