4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate

C39H33FO8 — CID 139409112

IUPAC4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
SMILESC=C(F)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)CC(=O)OC5CCCCC5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H33FO8/c1-25(24-36(41)45-32-6-4-3-5-7-32)37(42)46-33-18-12-29(13-19-33)27-8-10-28(11-9-27)30-14-20-35(21-15-30)48-39(44)31-16-22-34(23-17-31)47-38(43)26(2)40/h8-23,32H,1-7,24H2
InChIKeySIIZUTRPGGDEQW-UHFFFAOYSA-N
MW648.68 g/mol
LogP8.36
Rot. Bonds11

About 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate (PubChem CID 139409112) has the molecular formula C39H33FO8 and a molecular weight of 648.68 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
PubChem CID139409112
Molecular FormulaC39H33FO8
Molecular Weight648.68 g/mol
Exact Mass648.22
IUPAC Name4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
SMILESC=C(F)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)CC(=O)OC5CCCCC5)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H33FO8/c1-25(24-36(41)45-32-6-4-3-5-7-32)37(42)46-33-18-12-29(13-19-33)27-8-10-28(11-9-27)30-14-20-35(21-15-30)48-39(44)31-16-22-34(23-17-31)47-38(43)26(2)40/h8-23,32H,1-7,24H2
InChIKeySIIZUTRPGGDEQW-UHFFFAOYSA-N
XLogP8.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154624905
1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate
CID 154625296
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
4-O-cyclohexyl 1-O-[6-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154625178
4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154624836
4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154625205
4-O-cyclohexyl 1-O-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
CID 139409121
4-O-cyclohexyl 1-O-[4-(7-prop-2-enoyloxyphenanthrene-2-carbonyl)sulfanylphenyl] 2-methylidenebutanedioate
CID 155241831
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate (CID 139409112) is 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate is C=C(F)C(=O)Oc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)CC(=O)OC5CCCCC5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate?
The InChIKey is SIIZUTRPGGDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FO8/c1-25(24-36(41)45-32-6-4-3-5-7-32)37(42)46-33-18-12-29(13-19-33)27-8-10-28(11-9-27)30-14-20-35(21-15-30)48-39(44)31-16-22-34(23-17-31)47-38(43)26(2)40/h8-23,32H,1-7,24H2.
What are the key properties of 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate has a molecular weight of 648.68 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 139409112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).