[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate

C32H46F2O3 — CID 139650000

IUPAC[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate
SMILESCCCCCCCCCCCc1ccc(C(=O)Oc2ccc([C@H](COCC(C)CC)C(F)F)cc2)cc1
InChIInChI=1S/C32H46F2O3/c1-4-6-7-8-9-10-11-12-13-14-26-15-17-28(18-16-26)32(35)37-29-21-19-27(20-22-29)30(31(33)34)24-36-23-25(3)5-2/h15-22,25,30-31H,4-14,23-24H2,1-3H3/t25?,30-/m0/s1
InChIKeyVNQPYIXUBHLYNK-QNGSWNHHSA-N
MW516.71 g/mol
LogP9.39
Rot. Bonds19

About [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate

[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate (PubChem CID 139650000) has the molecular formula C32H46F2O3 and a molecular weight of 516.71 g/mol. Its IUPAC name is [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate.

Molecular Properties

Compound Name[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate
PubChem CID139650000
Molecular FormulaC32H46F2O3
Molecular Weight516.71 g/mol
Exact Mass516.34
IUPAC Name[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate
SMILESCCCCCCCCCCCc1ccc(C(=O)Oc2ccc([C@H](COCC(C)CC)C(F)F)cc2)cc1
InChIInChI=1S/C32H46F2O3/c1-4-6-7-8-9-10-11-12-13-14-26-15-17-28(18-16-26)32(35)37-29-21-19-27(20-22-29)30(31(33)34)24-36-23-25(3)5-2/h15-22,25,30-31H,4-14,23-24H2,1-3H3/t25?,30-/m0/s1
InChIKeyVNQPYIXUBHLYNK-QNGSWNHHSA-N
XLogP9.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)phenyl] 4-nonylbenzoate
CID 152641158
[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
CID 67785437
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
CID 139649994
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(7-methylnonyl)phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 67859301
(4-butylphenyl) 4-(1-icosoxyethyl)benzoate
CID 56974231
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[4-(3-methylpentyl)phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858796
[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
CID 157472710

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate?
The IUPAC name of [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate (CID 139650000) is [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate.
What is the SMILES notation for [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate?
The canonical SMILES for [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate is CCCCCCCCCCCc1ccc(C(=O)Oc2ccc([C@H](COCC(C)CC)C(F)F)cc2)cc1.
What is the InChIKey of [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate?
The InChIKey is VNQPYIXUBHLYNK-QNGSWNHHSA-N. The full InChI is InChI=1S/C32H46F2O3/c1-4-6-7-8-9-10-11-12-13-14-26-15-17-28(18-16-26)32(35)37-29-21-19-27(20-22-29)30(31(33)34)24-36-23-25(3)5-2/h15-22,25,30-31H,4-14,23-24H2,1-3H3/t25?,30-/m0/s1.
What are the key properties of [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate?
[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate has a molecular weight of 516.71 g/mol, XLogP of 9.39, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate is sourced from PubChem (CID 139650000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).