[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate

C27H35FO5 — CID 162086400

IUPAC[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
SMILESCCC(C)CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCF)cc2)cc1
InChIInChI=1S/C27H35FO5/c1-3-21(2)10-8-6-4-5-7-9-19-31-24-15-11-23(12-16-24)27(30)33-25-17-13-22(14-18-25)26(29)32-20-28/h11-18,21H,3-10,19-20H2,1-2H3
InChIKeyUCIHEWHYHFYGGY-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.15
Rot. Bonds15

About [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate

[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate (PubChem CID 162086400) has the molecular formula C27H35FO5 and a molecular weight of 458.57 g/mol. Its IUPAC name is [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate.

Molecular Properties

Compound Name[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
PubChem CID162086400
Molecular FormulaC27H35FO5
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate
SMILESCCC(C)CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCF)cc2)cc1
InChIInChI=1S/C27H35FO5/c1-3-21(2)10-8-6-4-5-7-9-19-31-24-15-11-23(12-16-24)27(30)33-25-17-13-22(14-18-25)26(29)32-20-28/h11-18,21H,3-10,19-20H2,1-2H3
InChIKeyUCIHEWHYHFYGGY-UHFFFAOYSA-N
XLogP7.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-but-3-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948651
(4-but-3-enoxyphenyl) 4-[(6S)-6-methyloctoxy]benzoate
CID 54447815
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[(6S)-6-methyloctoxy]phenyl] 4-[(2R)-pentan-2-yl]oxybenzoate
CID 54465545
(4-non-5-enoxyphenyl) 4-(6-methyloctoxy)benzoate
CID 67948173
[4-[(Z)-undec-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948686
[4-[(Z)-oct-5-enoxy]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 67948424
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[(4S)-4-methylhexoxy]phenyl] 4-oct-7-enoxybenzoate
CID 54023445
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837

Frequently Asked Questions

What is the IUPAC name of [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate?
The IUPAC name of [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate (CID 162086400) is [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate.
What is the SMILES notation for [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate?
The canonical SMILES for [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate is CCC(C)CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCF)cc2)cc1.
What is the InChIKey of [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate?
The InChIKey is UCIHEWHYHFYGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO5/c1-3-21(2)10-8-6-4-5-7-9-19-31-24-15-11-23(12-16-24)27(30)33-25-17-13-22(14-18-25)26(29)32-20-28/h11-18,21H,3-10,19-20H2,1-2H3.
What are the key properties of [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate?
[4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate has a molecular weight of 458.57 g/mol, XLogP of 7.15, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(fluoromethoxycarbonyl)phenyl] 4-(9-methylundecoxy)benzoate is sourced from PubChem (CID 162086400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).