[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate

C39H49FO7 — CID 67828715

IUPAC[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
SMILESCCCCCCCCOC(C)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C39H49FO7/c1-5-7-9-11-12-14-26-44-29(4)37(41)47-36-25-22-33(27-35(36)40)39(43)46-34-23-20-31(21-24-34)30-16-18-32(19-17-30)38(42)45-28(3)15-13-10-8-6-2/h16-25,27-29H,5-15,26H2,1-4H3/t28-,29?/m0/s1
InChIKeyPHUKOBZZEQMGII-XLTVJXRZSA-N
MW648.81 g/mol
LogP9.90
Rot. Bonds20

About [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate

[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate (PubChem CID 67828715) has the molecular formula C39H49FO7 and a molecular weight of 648.81 g/mol. Its IUPAC name is [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate.

Molecular Properties

Compound Name[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
PubChem CID67828715
Molecular FormulaC39H49FO7
Molecular Weight648.81 g/mol
Exact Mass648.35
IUPAC Name[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
SMILESCCCCCCCCOC(C)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1F
InChIInChI=1S/C39H49FO7/c1-5-7-9-11-12-14-26-44-29(4)37(41)47-36-25-22-33(27-35(36)40)39(43)46-34-23-20-31(21-24-34)30-16-18-32(19-17-30)38(42)45-28(3)15-13-10-8-6-2/h16-25,27-29H,5-15,26H2,1-4H3/t28-,29?/m0/s1
InChIKeyPHUKOBZZEQMGII-XLTVJXRZSA-N
XLogP9.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-[[5-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonyl-2-octoxyphenyl]methyl]-4-octoxybenzoate
CID 102507423
[4-(4-octan-2-yloxycarbonylphenyl)phenyl] 3-chloro-4-tetradecoxybenzoate
CID 101068006
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-[7-(2,2,3,3,4,4,4-heptafluorobutoxy)heptoxy]benzoate
CID 132606363

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate?
The IUPAC name of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate (CID 67828715) is [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate.
What is the SMILES notation for [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate?
The canonical SMILES for [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate is CCCCCCCCOC(C)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)O[C@@H](C)CCCCCC)cc3)cc2)cc1F.
What is the InChIKey of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate?
The InChIKey is PHUKOBZZEQMGII-XLTVJXRZSA-N. The full InChI is InChI=1S/C39H49FO7/c1-5-7-9-11-12-14-26-44-29(4)37(41)47-36-25-22-33(27-35(36)40)39(43)46-34-23-20-31(21-24-34)30-16-18-32(19-17-30)38(42)45-28(3)15-13-10-8-6-2/h16-25,27-29H,5-15,26H2,1-4H3/t28-,29?/m0/s1.
What are the key properties of [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate?
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate has a molecular weight of 648.81 g/mol, XLogP of 9.90, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate is sourced from PubChem (CID 67828715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).