4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate

C36H35FO9 — CID 154624836

IUPAC4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1F
InChIInChI=1S/C36H35FO9/c1-3-33(38)43-21-7-20-42-32-19-14-27(23-31(32)37)25-10-12-26(13-11-25)36(41)46-30-17-15-29(16-18-30)45-35(40)24(2)22-34(39)44-28-8-5-4-6-9-28/h3,10-19,23,28H,1-2,4-9,20-22H2
InChIKeyWEYWRNXOZWORNL-UHFFFAOYSA-N
MW630.67 g/mol
LogP6.94
Rot. Bonds14

About 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate (PubChem CID 154624836) has the molecular formula C36H35FO9 and a molecular weight of 630.67 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
PubChem CID154624836
Molecular FormulaC36H35FO9
Molecular Weight630.67 g/mol
Exact Mass630.23
IUPAC Name4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1F
InChIInChI=1S/C36H35FO9/c1-3-33(38)43-21-7-20-42-32-19-14-27(23-31(32)37)25-10-12-26(13-11-25)36(41)46-30-17-15-29(16-18-30)45-35(40)24(2)22-34(39)44-28-8-5-4-6-9-28/h3,10-19,23,28H,1-2,4-9,20-22H2
InChIKeyWEYWRNXOZWORNL-UHFFFAOYSA-N
XLogP6.94
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-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-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154624905
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
CID 139409112
1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate
CID 154625296
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
4-O-cyclohexyl 1-O-[3-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
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-[3-[4-[(E)-3-[4-(2-prop-2-enoyloxyethoxy)phenyl]prop-2-enoyl]oxyphenoxy]propyl] 2-methylidenebutanedioate
CID 154624968
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate (CID 154624836) is 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate is C=CC(=O)OCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1F.
What is the InChIKey of 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
The InChIKey is WEYWRNXOZWORNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FO9/c1-3-33(38)43-21-7-20-42-32-19-14-27(23-31(32)37)25-10-12-26(13-11-25)36(41)46-30-17-15-29(16-18-30)45-35(40)24(2)22-34(39)44-28-8-5-4-6-9-28/h3,10-19,23,28H,1-2,4-9,20-22H2.
What are the key properties of 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate has a molecular weight of 630.67 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-cyclohexyl 1-O-[4-[4-[3-fluoro-4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).