[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate

C27H36F2O4 — CID 139672863

IUPAC[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
SMILESCCCCCCO[C@H](C)C(=O)Oc1ccc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)cc2)cc1
InChIInChI=1S/C27H36F2O4/c1-4-6-7-8-18-31-20(3)27(30)33-24-16-12-22(13-17-24)21-10-14-23(15-11-21)32-19-26(29)25(28)9-5-2/h10-17,20,25-26H,4-9,18-19H2,1-3H3/t20-,25-,26-/m1/s1
InChIKeyYRMVDIPZLHOWIT-LIKDZFNVSA-N
MW462.58 g/mol
LogP7.10
Rot. Bonds15

About [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate

[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate (PubChem CID 139672863) has the molecular formula C27H36F2O4 and a molecular weight of 462.58 g/mol. Its IUPAC name is [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate.

Molecular Properties

Compound Name[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
PubChem CID139672863
Molecular FormulaC27H36F2O4
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate
SMILESCCCCCCO[C@H](C)C(=O)Oc1ccc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)cc2)cc1
InChIInChI=1S/C27H36F2O4/c1-4-6-7-8-18-31-20(3)27(30)33-24-16-12-22(13-17-24)21-10-14-23(15-11-21)32-19-26(29)25(28)9-5-2/h10-17,20,25-26H,4-9,18-19H2,1-3H3/t20-,25-,26-/m1/s1
InChIKeyYRMVDIPZLHOWIT-LIKDZFNVSA-N
XLogP7.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 57.10
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

1-[(2S,3S)-2,3-difluorooctoxy]-4-(4-octoxyphenyl)benzene
CID 58823313
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656
[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
CID 54398118
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-[4-(2-propoxypropanoyloxy)phenyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 20805391
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
4-O-[(2S)-octan-2-yl] 1-O-[4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]phenyl] benzene-1,4-dicarboxylate
CID 14793532
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
(4-heptoxyphenyl) (2S)-2-[4-[(4S)-4-methylhexoxy]phenoxy]propanoate
CID 70385122
(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate?
The IUPAC name of [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate (CID 139672863) is [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate.
What is the SMILES notation for [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate?
The canonical SMILES for [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate is CCCCCCO[C@H](C)C(=O)Oc1ccc(-c2ccc(OC[C@@H](F)[C@H](F)CCC)cc2)cc1.
What is the InChIKey of [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate?
The InChIKey is YRMVDIPZLHOWIT-LIKDZFNVSA-N. The full InChI is InChI=1S/C27H36F2O4/c1-4-6-7-8-18-31-20(3)27(30)33-24-16-12-22(13-17-24)21-10-14-23(15-11-21)32-19-26(29)25(28)9-5-2/h10-17,20,25-26H,4-9,18-19H2,1-3H3/t20-,25-,26-/m1/s1.
What are the key properties of [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate?
[4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate has a molecular weight of 462.58 g/mol, XLogP of 7.10, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]phenyl] (2R)-2-hexoxypropanoate is sourced from PubChem (CID 139672863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).