2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid

C35H49FO6 — CID 54503240

IUPAC2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid
SMILESCCCCCCCCCCCCC(=O)Oc1ccc(C(=O)O)c(F)c1-c1ccc(C(=O)O[C@H](C)CCCCCC)cc1
InChIInChI=1S/C35H49FO6/c1-4-6-8-10-11-12-13-14-15-17-19-31(37)42-30-25-24-29(34(38)39)33(36)32(30)27-20-22-28(23-21-27)35(40)41-26(3)18-16-9-7-5-2/h20-26H,4-19H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyYDXJRMODDIRUIR-AREMUKBSSA-N
MW584.77 g/mol
LogP9.92
Rot. Bonds21

About 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid

2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid (PubChem CID 54503240) has the molecular formula C35H49FO6 and a molecular weight of 584.77 g/mol. Its IUPAC name is 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid
PubChem CID54503240
Molecular FormulaC35H49FO6
Molecular Weight584.77 g/mol
Exact Mass584.35
IUPAC Name2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid
SMILESCCCCCCCCCCCCC(=O)Oc1ccc(C(=O)O)c(F)c1-c1ccc(C(=O)O[C@H](C)CCCCCC)cc1
InChIInChI=1S/C35H49FO6/c1-4-6-8-10-11-12-13-14-15-17-19-31(37)42-30-25-24-29(34(38)39)33(36)32(30)27-20-22-28(23-21-27)35(40)41-26(3)18-16-9-7-5-2/h20-26H,4-19H2,1-3H3,(H,38,39)/t26-/m1/s1
InChIKeyYDXJRMODDIRUIR-AREMUKBSSA-N
XLogP9.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid with MolForge

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Related Compounds

octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
pentan-2-yl 4-(4-nonadecanoyloxyphenyl)benzoate
CID 54554284
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonyl-2-methoxyphenyl] hexanedioate
CID 139709823
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid?
The IUPAC name of 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid (CID 54503240) is 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid.
What is the SMILES notation for 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid?
The canonical SMILES for 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid is CCCCCCCCCCCCC(=O)Oc1ccc(C(=O)O)c(F)c1-c1ccc(C(=O)O[C@H](C)CCCCCC)cc1.
What is the InChIKey of 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid?
The InChIKey is YDXJRMODDIRUIR-AREMUKBSSA-N. The full InChI is InChI=1S/C35H49FO6/c1-4-6-8-10-11-12-13-14-15-17-19-31(37)42-30-25-24-29(34(38)39)33(36)32(30)27-20-22-28(23-21-27)35(40)41-26(3)18-16-9-7-5-2/h20-26H,4-19H2,1-3H3,(H,38,39)/t26-/m1/s1.
What are the key properties of 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid?
2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid has a molecular weight of 584.77 g/mol, XLogP of 9.92, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid is sourced from PubChem (CID 54503240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).