[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate

C31H41FO6 — CID 22168360

IUPAC[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate
SMILESC=CCOCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)CCCCCC)cc2)cc1
InChIInChI=1S/C31H41FO6/c1-3-5-6-9-12-27(32)24-37-30(33)25-15-19-29(20-16-25)38-31(34)26-13-17-28(18-14-26)36-23-11-8-7-10-22-35-21-4-2/h4,13-20,27H,2-3,5-12,21-24H2,1H3
InChIKeyQJVRVLNAYJXCMY-UHFFFAOYSA-N
MW528.66 g/mol
LogP7.51
Rot. Bonds20

About [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate

[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate (PubChem CID 22168360) has the molecular formula C31H41FO6 and a molecular weight of 528.66 g/mol. Its IUPAC name is [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate
PubChem CID22168360
Molecular FormulaC31H41FO6
Molecular Weight528.66 g/mol
Exact Mass528.29
IUPAC Name[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate
SMILESC=CCOCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)CCCCCC)cc2)cc1
InChIInChI=1S/C31H41FO6/c1-3-5-6-9-12-27(32)24-37-30(33)25-15-19-29(20-16-25)38-31(34)26-13-17-28(18-14-26)36-23-11-8-7-10-22-35-21-4-2/h4,13-20,27H,2-3,5-12,21-24H2,1H3
InChIKeyQJVRVLNAYJXCMY-UHFFFAOYSA-N
XLogP7.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate
CID 22168374
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
decyl 6-[4-(2-fluorooctoxy)benzoyl]oxynaphthalene-2-carboxylate
CID 14793752
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-[(2S)-octan-2-yl]oxyphenyl] 4-undec-10-enoxybenzoate
CID 54149036
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate?
The IUPAC name of [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate (CID 22168360) is [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate.
What is the SMILES notation for [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate?
The canonical SMILES for [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate is C=CCOCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OCC(F)CCCCCC)cc2)cc1.
What is the InChIKey of [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate?
The InChIKey is QJVRVLNAYJXCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FO6/c1-3-5-6-9-12-27(32)24-37-30(33)25-15-19-29(20-16-25)38-31(34)26-13-17-28(18-14-26)36-23-11-8-7-10-22-35-21-4-2/h4,13-20,27H,2-3,5-12,21-24H2,1H3.
What are the key properties of [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate?
[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate has a molecular weight of 528.66 g/mol, XLogP of 7.51, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate is sourced from PubChem (CID 22168360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).