[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate

C37H44F2O7 — CID 101009534

IUPAC[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C37H44F2O7/c1-4-6-8-10-11-13-25-43-32-24-23-31(33(38)34(32)39)37(42)46-30-21-17-28(18-22-30)36(41)45-29-19-15-27(16-20-29)35(40)44-26(3)14-12-9-7-5-2/h15-24,26H,4-14,25H2,1-3H3
InChIKeyVCMVCWYYXCDSEG-UHFFFAOYSA-N
MW638.75 g/mol
LogP9.66
Rot. Bonds19

About [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate

[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate (PubChem CID 101009534) has the molecular formula C37H44F2O7 and a molecular weight of 638.75 g/mol. Its IUPAC name is [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
PubChem CID101009534
Molecular FormulaC37H44F2O7
Molecular Weight638.75 g/mol
Exact Mass638.31
IUPAC Name[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)c(F)c1F
InChIInChI=1S/C37H44F2O7/c1-4-6-8-10-11-13-25-43-32-24-23-31(33(38)34(32)39)37(42)46-30-21-17-28(18-22-30)36(41)45-29-19-15-27(16-20-29)35(40)44-26(3)14-12-9-7-5-2/h15-24,26H,4-14,25H2,1-3H3
InChIKeyVCMVCWYYXCDSEG-UHFFFAOYSA-N
XLogP9.66
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.75
LogP ≤ 59.66
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

[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
CID 102037735
[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-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[4-[2-(4-nonan-2-yloxycarbonylphenyl)ethynyl]phenyl] 3-fluoro-4-octadecoxybenzoate
CID 101009474
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(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-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 58679640
[(2S)-octan-2-yl] 5-[4-(4-dodecoxyphenyl)benzoyl]oxy-2,3,4-trifluorobenzoate
CID 101153379
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510

Frequently Asked Questions

What is the IUPAC name of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate?
The IUPAC name of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate (CID 101009534) is [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate.
What is the SMILES notation for [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate?
The canonical SMILES for [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)cc3)cc2)c(F)c1F.
What is the InChIKey of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate?
The InChIKey is VCMVCWYYXCDSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F2O7/c1-4-6-8-10-11-13-25-43-32-24-23-31(33(38)34(32)39)37(42)46-30-21-17-28(18-22-30)36(41)45-29-19-15-27(16-20-29)35(40)44-26(3)14-12-9-7-5-2/h15-24,26H,4-14,25H2,1-3H3.
What are the key properties of [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate?
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate has a molecular weight of 638.75 g/mol, XLogP of 9.66, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate is sourced from PubChem (CID 101009534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).