[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate

C29H25FO7 — CID 139409066

IUPAC[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C29H25FO7/c1-3-27(31)35-19-5-4-18-34-24-12-6-21(7-13-24)22-8-14-26(15-9-22)37-29(33)23-10-16-25(17-11-23)36-28(32)20(2)30/h3,6-17H,1-2,4-5,18-19H2
InChIKeyVRQXXGDYNHVBHB-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.85
Rot. Bonds12

About [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate

[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate (PubChem CID 139409066) has the molecular formula C29H25FO7 and a molecular weight of 504.51 g/mol. Its IUPAC name is [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
PubChem CID139409066
Molecular FormulaC29H25FO7
Molecular Weight504.51 g/mol
Exact Mass504.16
IUPAC Name[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)F)cc3)cc2)cc1
InChIInChI=1S/C29H25FO7/c1-3-27(31)35-19-5-4-18-34-24-12-6-21(7-13-24)22-8-14-26(15-9-22)37-29(33)23-10-16-25(17-11-23)36-28(32)20(2)30/h3,6-17H,1-2,4-5,18-19H2
InChIKeyVRQXXGDYNHVBHB-UHFFFAOYSA-N
XLogP5.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[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
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[4-[4-(2-fluoroprop-2-enoyloxy)butoxy]phenyl]phenyl] 4-(3-ethenoxy-3-oxopropoxy)benzoate
CID 139409065

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
The IUPAC name of [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate (CID 139409066) is [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate.
What is the SMILES notation for [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
The canonical SMILES for [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate is C=CC(=O)OCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
The InChIKey is VRQXXGDYNHVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FO7/c1-3-27(31)35-19-5-4-18-34-24-12-6-21(7-13-24)22-8-14-26(15-9-22)37-29(33)23-10-16-25(17-11-23)36-28(32)20(2)30/h3,6-17H,1-2,4-5,18-19H2.
What are the key properties of [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate?
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate has a molecular weight of 504.51 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate is sourced from PubChem (CID 139409066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).