bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate

C71H94F2O11 — CID 102179322

IUPACbis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cc(OC)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4F)c3)c(F)c2)cc1
InChIInChI=1S/C71H94F2O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48-79-59-38-42-61(43-39-59)81-68(74)55-36-46-66(64(72)53-55)83-70(76)57-50-58(52-63(51-57)78-3)71(77)84-67-47-37-56(54-65(67)73)69(75)82-62-44-40-60(41-45-62)80-49-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-47,50-54H,4-35,48-49H2,1-3H3
InChIKeyWCLSIEKODUVVDU-UHFFFAOYSA-N
MW1161.52 g/mol
LogP20.13
Rot. Bonds45

About bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate

bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate (PubChem CID 102179322) has the molecular formula C71H94F2O11 and a molecular weight of 1161.52 g/mol. Its IUPAC name is bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
PubChem CID102179322
Molecular FormulaC71H94F2O11
Molecular Weight1161.52 g/mol
Exact Mass1160.68
IUPAC Namebis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cc(OC)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4F)c3)c(F)c2)cc1
InChIInChI=1S/C71H94F2O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48-79-59-38-42-61(43-39-59)81-68(74)55-36-46-66(64(72)53-55)83-70(76)57-50-58(52-63(51-57)78-3)71(77)84-67-47-37-56(54-65(67)73)69(75)82-62-44-40-60(41-45-62)80-49-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-47,50-54H,4-35,48-49H2,1-3H3
InChIKeyWCLSIEKODUVVDU-UHFFFAOYSA-N
XLogP20.13
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.52
LogP ≤ 520.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326

Frequently Asked Questions

What is the IUPAC name of bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate (CID 102179322) is bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate is CCCCCCCCCCCCCCCCCCOc1ccc(OC(=O)c2ccc(OC(=O)c3cc(OC)cc(C(=O)Oc4ccc(C(=O)Oc5ccc(OCCCCCCCCCCCCCCCCCC)cc5)cc4F)c3)c(F)c2)cc1.
What is the InChIKey of bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
The InChIKey is WCLSIEKODUVVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H94F2O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-48-79-59-38-42-61(43-39-59)81-68(74)55-36-46-66(64(72)53-55)83-70(76)57-50-58(52-63(51-57)78-3)71(77)84-67-47-37-56(54-65(67)73)69(75)82-62-44-40-60(41-45-62)80-49-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-47,50-54H,4-35,48-49H2,1-3H3.
What are the key properties of bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate?
bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate has a molecular weight of 1161.52 g/mol, XLogP of 20.13, 45 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 102179322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).