[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate

C30H42F2O4 — CID 67785437

IUPAC[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(COCCCC)C(F)F)cc2)cc1
InChIInChI=1S/C30H42F2O4/c1-3-5-7-8-9-10-11-12-22-35-26-17-15-25(16-18-26)30(33)36-27-19-13-24(14-20-27)28(29(31)32)23-34-21-6-4-2/h13-20,28-29H,3-12,21-23H2,1-2H3
InChIKeyMTKQEBDVDWWLRW-UHFFFAOYSA-N
MW504.66 g/mol
LogP8.59
Rot. Bonds19

About [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate

[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate (PubChem CID 67785437) has the molecular formula C30H42F2O4 and a molecular weight of 504.66 g/mol. Its IUPAC name is [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
PubChem CID67785437
Molecular FormulaC30H42F2O4
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(COCCCC)C(F)F)cc2)cc1
InChIInChI=1S/C30H42F2O4/c1-3-5-7-8-9-10-11-12-22-35-26-17-15-25(16-18-26)30(33)36-27-19-13-24(14-20-27)28(29(31)32)23-34-21-6-4-2/h13-20,28-29H,3-12,21-23H2,1-2H3
InChIKeyMTKQEBDVDWWLRW-UHFFFAOYSA-N
XLogP8.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
CID 139649994
[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate
CID 139687762
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate
CID 139687731
[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate
CID 139650000
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531

Frequently Asked Questions

What is the IUPAC name of [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate?
The IUPAC name of [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate (CID 67785437) is [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(COCCCC)C(F)F)cc2)cc1.
What is the InChIKey of [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate?
The InChIKey is MTKQEBDVDWWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O4/c1-3-5-7-8-9-10-11-12-22-35-26-17-15-25(16-18-26)30(33)36-27-19-13-24(14-20-27)28(29(31)32)23-34-21-6-4-2/h13-20,28-29H,3-12,21-23H2,1-2H3.
What are the key properties of [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate?
[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate has a molecular weight of 504.66 g/mol, XLogP of 8.59, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate is sourced from PubChem (CID 67785437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).