[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate

C29H38F2O4 — CID 139687731

IUPAC[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate
SMILESCCCCC/C=C\[C@@H](C)Oc1ccc(C(=O)Oc2ccc([C@H](COCCCC)C(F)F)cc2)cc1
InChIInChI=1S/C29H38F2O4/c1-4-6-8-9-10-11-22(3)34-25-18-14-24(15-19-25)29(32)35-26-16-12-23(13-17-26)27(28(30)31)21-33-20-7-5-2/h10-19,22,27-28H,4-9,20-21H2,1-3H3/b11-10-/t22-,27+/m1/s1
InChIKeyYVPNDOPQVYYPDM-CIIZHSHYSA-N
MW488.62 g/mol
LogP7.97
Rot. Bonds16

About [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate

[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate (PubChem CID 139687731) has the molecular formula C29H38F2O4 and a molecular weight of 488.62 g/mol. Its IUPAC name is [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate
PubChem CID139687731
Molecular FormulaC29H38F2O4
Molecular Weight488.62 g/mol
Exact Mass488.27
IUPAC Name[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate
SMILESCCCCC/C=C\[C@@H](C)Oc1ccc(C(=O)Oc2ccc([C@H](COCCCC)C(F)F)cc2)cc1
InChIInChI=1S/C29H38F2O4/c1-4-6-8-9-10-11-22(3)34-25-18-14-24(15-19-25)29(32)35-26-16-12-23(13-17-26)27(28(30)31)21-33-20-7-5-2/h10-19,22,27-28H,4-9,20-21H2,1-3H3/b11-10-/t22-,27+/m1/s1
InChIKeyYVPNDOPQVYYPDM-CIIZHSHYSA-N
XLogP7.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
CID 67785437
[4-[(2S)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-(4-nonan-2-yloxyphenyl)benzoate
CID 139649994
[4-[(2R)-1,1-difluoro-3-(2-methylbutoxy)propan-2-yl]phenyl] 4-undecylbenzoate
CID 139650000
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948233
[4-[4-[(2R)-1,1-difluoro-3-[(2R)-octan-2-yl]oxypropan-2-yl]phenyl]phenyl] 4-decoxybenzoate
CID 139687762
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 67948613
(4-pentoxyphenyl) 4-(11-oxoundecoxy)benzoate
CID 91260263
(4-pentan-2-yloxyphenyl) 4-(1-dodecoxyethyl)benzoate
CID 57204194
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
[4-[(2S)-1-propoxypropan-2-yl]oxyphenyl] 4-(4-pentylcyclohexyl)benzoate
CID 169302435
[4-[(4S)-4-methylhexoxy]phenyl] 4-[(E)-undec-1-enoxy]benzoate
CID 67948527

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate?
The IUPAC name of [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate (CID 139687731) is [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate.
What is the SMILES notation for [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate?
The canonical SMILES for [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate is CCCCC/C=C\[C@@H](C)Oc1ccc(C(=O)Oc2ccc([C@H](COCCCC)C(F)F)cc2)cc1.
What is the InChIKey of [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate?
The InChIKey is YVPNDOPQVYYPDM-CIIZHSHYSA-N. The full InChI is InChI=1S/C29H38F2O4/c1-4-6-8-9-10-11-22(3)34-25-18-14-24(15-19-25)29(32)35-26-16-12-23(13-17-26)27(28(30)31)21-33-20-7-5-2/h10-19,22,27-28H,4-9,20-21H2,1-3H3/b11-10-/t22-,27+/m1/s1.
What are the key properties of [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate?
[4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate has a molecular weight of 488.62 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-butoxy-1,1-difluoropropan-2-yl]phenyl] 4-[(Z,2R)-non-3-en-2-yl]oxybenzoate is sourced from PubChem (CID 139687731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).