[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate

C40H54F2O4 — CID 139687762

IUPAC[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc([C@H](CO[C@H](C)CCCCCC)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H54F2O4/c1-4-6-8-10-11-12-13-15-29-44-36-25-23-35(24-26-36)40(43)46-37-27-21-33(22-28-37)32-17-19-34(20-18-32)38(39(41)42)30-45-31(3)16-14-9-7-5-2/h17-28,31,38-39H,4-16,29-30H2,1-3H3/t31-,38+/m1/s1
InChIKeyBIDGTTZZQMWHTQ-YSJGZBICSA-N
MW636.86 g/mol
LogP11.82
Rot. Bonds23

About [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate

[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate (PubChem CID 139687762) has the molecular formula C40H54F2O4 and a molecular weight of 636.86 g/mol. Its IUPAC name is [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate
PubChem CID139687762
Molecular FormulaC40H54F2O4
Molecular Weight636.86 g/mol
Exact Mass636.40
IUPAC Name[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc([C@H](CO[C@H](C)CCCCCC)C(F)F)cc3)cc2)cc1
InChIInChI=1S/C40H54F2O4/c1-4-6-8-10-11-12-13-15-29-44-36-25-23-35(24-26-36)40(43)46-37-27-21-33(22-28-37)32-17-19-34(20-18-32)38(39(41)42)30-45-31(3)16-14-9-7-5-2/h17-28,31,38-39H,4-16,29-30H2,1-3H3/t31-,38+/m1/s1
InChIKeyBIDGTTZZQMWHTQ-YSJGZBICSA-N
XLogP11.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 511.82
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-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
CID 67785437
[4-[(2R)-nonan-2-yl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 139715977
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[(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-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521
[4-(3-pentoxybutoxy)phenyl] 4-hexoxybenzoate
CID 19880053
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate (CID 139687762) is [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc([C@H](CO[C@H](C)CCCCCC)C(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate?
The InChIKey is BIDGTTZZQMWHTQ-YSJGZBICSA-N. The full InChI is InChI=1S/C40H54F2O4/c1-4-6-8-10-11-12-13-15-29-44-36-25-23-35(24-26-36)40(43)46-37-27-21-33(22-28-37)32-17-19-34(20-18-32)38(39(41)42)30-45-31(3)16-14-9-7-5-2/h17-28,31,38-39H,4-16,29-30H2,1-3H3/t31-,38+/m1/s1.
What are the key properties of [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate?
[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate has a molecular weight of 636.86 g/mol, XLogP of 11.82, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 139687762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).