[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate

C31H29FO8 — CID 139409065

IUPAC[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
SMILESC=COC(=O)CCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C31H29FO8/c1-3-36-29(33)18-21-38-27-14-10-25(11-15-27)31(35)40-28-16-8-24(9-17-28)23-6-12-26(13-7-23)37-19-4-5-20-39-30(34)22(2)32/h3,6-17H,1-2,4-5,18-21H2
InChIKeyYDPWRHQAPBXNHH-UHFFFAOYSA-N
MW548.56 g/mol
LogP6.21
Rot. Bonds15

About [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate

[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate (PubChem CID 139409065) has the molecular formula C31H29FO8 and a molecular weight of 548.56 g/mol. Its IUPAC name is [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
PubChem CID139409065
Molecular FormulaC31H29FO8
Molecular Weight548.56 g/mol
Exact Mass548.18
IUPAC Name[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
SMILESC=COC(=O)CCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C31H29FO8/c1-3-36-29(33)18-21-38-27-14-10-25(11-15-27)31(35)40-28-16-8-24(9-17-28)23-6-12-26(13-7-23)37-19-4-5-20-39-30(34)22(2)32/h3,6-17H,1-2,4-5,18-21H2
InChIKeyYDPWRHQAPBXNHH-UHFFFAOYSA-N
XLogP6.21
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409109
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
CID 139409121
[4-[4-[2-[4-(3-ethenoxy-3-oxopropoxy)-3-fluorophenyl]ethynyl]phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409120
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-chloroprop-2-enoyloxy)butoxy]benzoate
CID 59641443
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
(4-hex-5-enoxyphenyl) 4-hex-5-enoxybenzoate
CID 86174635
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
The IUPAC name of [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate (CID 139409065) is [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate.
What is the SMILES notation for [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
The canonical SMILES for [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate is C=COC(=O)CCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCOC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
The InChIKey is YDPWRHQAPBXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FO8/c1-3-36-29(33)18-21-38-27-14-10-25(11-15-27)31(35)40-28-16-8-24(9-17-28)23-6-12-26(13-7-23)37-19-4-5-20-39-30(34)22(2)32/h3,6-17H,1-2,4-5,18-21H2.
What are the key properties of [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate?
[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate has a molecular weight of 548.56 g/mol, XLogP of 6.21, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate is sourced from PubChem (CID 139409065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).