4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate

C27H26O8 — CID 154624892

IUPAC4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)C(=C)CC(=O)OC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H26O8/c1-3-24(28)32-21-11-9-19(10-12-21)27(31)35-23-15-13-22(14-16-23)34-26(30)18(2)17-25(29)33-20-7-5-4-6-8-20/h3,9-16,20H,1-2,4-8,17H2
InChIKeyRCECBJWEFWAKPJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.72
Rot. Bonds9

About 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate (PubChem CID 154624892) has the molecular formula C27H26O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
PubChem CID154624892
Molecular FormulaC27H26O8
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)C(=C)CC(=O)OC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H26O8/c1-3-24(28)32-21-11-9-19(10-12-21)27(31)35-23-15-13-22(14-16-23)34-26(30)18(2)17-25(29)33-20-7-5-4-6-8-20/h3,9-16,20H,1-2,4-8,17H2
InChIKeyRCECBJWEFWAKPJ-UHFFFAOYSA-N
XLogP4.72
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.72
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
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-[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-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-[4-(7-prop-2-enoyloxyphenanthrene-2-carbonyl)sulfanylphenyl] 2-methylidenebutanedioate
CID 155241831
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
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-O-cyclohexyl 1-O-[3-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
4-O-methyl 1-O-[4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154624926

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate (CID 154624892) is 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate is C=CC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)C(=C)CC(=O)OC3CCCCC3)cc2)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate?
The InChIKey is RCECBJWEFWAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O8/c1-3-24(28)32-21-11-9-19(10-12-21)27(31)35-23-15-13-22(14-16-23)34-26(30)18(2)17-25(29)33-20-7-5-4-6-8-20/h3,9-16,20H,1-2,4-8,17H2.
What are the key properties of 4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate has a molecular weight of 478.50 g/mol, XLogP of 4.72, 9 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-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).