[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone

C27H17F21O3 — CID 15790438

IUPAC[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O
InChIInChI=1S/C27H17F21O3/c28-18(29,10-4-5-11-51-14-8-9-15(16(49)12-14)17(50)13-6-2-1-3-7-13)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h1-3,6-9,12,49H,4-5,10-11H2
InChIKeySMRQUBVXQOHHBY-UHFFFAOYSA-N
MW788.39 g/mol
LogP10.45
Rot. Bonds16

About [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone

[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone (PubChem CID 15790438) has the molecular formula C27H17F21O3 and a molecular weight of 788.39 g/mol. Its IUPAC name is [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone
PubChem CID15790438
Molecular FormulaC27H17F21O3
Molecular Weight788.39 g/mol
Exact Mass788.08
IUPAC Name[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O
InChIInChI=1S/C27H17F21O3/c28-18(29,10-4-5-11-51-14-8-9-15(16(49)12-14)17(50)13-6-2-1-3-7-13)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h1-3,6-9,12,49H,4-5,10-11H2
InChIKeySMRQUBVXQOHHBY-UHFFFAOYSA-N
XLogP10.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.39
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone with MolForge

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Related Compounds

[2-hydroxy-4-(3-hydroxypropoxy)phenyl]-phenylmethanone
CID 10945581
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
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(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
CID 58175145
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
12-(4-benzoyl-3-hydroxyphenoxy)dodecyl-trimethylazanium bromide
CID 163408720
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
ethoxyethane;[4-(3-ethoxypropoxy)-2-hydroxyphenyl]-phenylmethanone
CID 162734558
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
CID 162002318

Frequently Asked Questions

What is the IUPAC name of [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone?
The IUPAC name of [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone (CID 15790438) is [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone.
What is the SMILES notation for [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone?
The canonical SMILES for [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1O.
What is the InChIKey of [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone?
The InChIKey is SMRQUBVXQOHHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F21O3/c28-18(29,10-4-5-11-51-14-8-9-15(16(49)12-14)17(50)13-6-2-1-3-7-13)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)27(46,47)48/h1-3,6-9,12,49H,4-5,10-11H2.
What are the key properties of [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone?
[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone has a molecular weight of 788.39 g/mol, XLogP of 10.45, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecoxy)-2-hydroxyphenyl]-phenylmethanone is sourced from PubChem (CID 15790438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).