1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate

C29H19F13O5 — CID 139711375

IUPAC1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H19F13O5/c1-16(24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42)46-22(43)18-7-9-19(10-8-18)23(44)47-21-13-11-20(12-14-21)45-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3
InChIKeyNBZIHTKPXQLLRM-UHFFFAOYSA-N
MW694.44 g/mol
LogP8.77
Rot. Bonds12

About 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate

1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 139711375) has the molecular formula C29H19F13O5 and a molecular weight of 694.44 g/mol. Its IUPAC name is 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate
PubChem CID139711375
Molecular FormulaC29H19F13O5
Molecular Weight694.44 g/mol
Exact Mass694.10
IUPAC Name1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate
SMILESCC(OC(=O)c1ccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C29H19F13O5/c1-16(24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42)46-22(43)18-7-9-19(10-8-18)23(44)47-21-13-11-20(12-14-21)45-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3
InChIKeyNBZIHTKPXQLLRM-UHFFFAOYSA-N
XLogP8.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.44
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
[1-(dimethylamino)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 55392511
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 46810938
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
4-phenylmethoxybenzoic acid
CID 68896574
[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 57130559
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
(1,1,1-trifluoro-3-hydroxynonan-2-yl) 4-phenylmethoxybenzoate
CID 139665002

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate (CID 139711375) is 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate is CC(OC(=O)c1ccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is NBZIHTKPXQLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F13O5/c1-16(24(30,31)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)42)46-22(43)18-7-9-19(10-8-18)23(44)47-21-13-11-20(12-14-21)45-15-17-5-3-2-4-6-17/h2-14,16H,15H2,1H3.
What are the key properties of 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate?
1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 694.44 g/mol, XLogP of 8.77, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-phenylmethoxyphenyl) 4-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 139711375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).