4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate

C33H30O8 — CID 154624905

IUPAC4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C33H30O8/c1-3-30(34)38-27-15-9-23(10-16-27)24-11-17-29(18-12-24)41-33(37)25-13-19-28(20-14-25)40-32(36)22(2)21-31(35)39-26-7-5-4-6-8-26/h3,9-20,26H,1-2,4-8,21H2
InChIKeyLLKAJPZMMTYYSW-UHFFFAOYSA-N
MW554.60 g/mol
LogP6.39
Rot. Bonds10

About 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate (PubChem CID 154624905) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
PubChem CID154624905
Molecular FormulaC33H30O8
Molecular Weight554.60 g/mol
Exact Mass554.19
IUPAC Name4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
SMILESC=CC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C33H30O8/c1-3-30(34)38-27-15-9-23(10-16-27)24-11-17-29(18-12-24)41-33(37)25-13-19-28(20-14-25)40-32(36)22(2)21-31(35)39-26-7-5-4-6-8-26/h3,9-20,26H,1-2,4-8,21H2
InChIKeyLLKAJPZMMTYYSW-UHFFFAOYSA-N
XLogP6.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 56.39
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-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-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-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenoxy]carbonylphenoxy]hexyl] 2-methylidenebutanedioate
CID 154625142
4-O-cyclohexyl 1-O-[4-(7-prop-2-enoyloxyphenanthrene-2-carbonyl)sulfanylphenyl] 2-methylidenebutanedioate
CID 155241831
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-[6-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylnaphthalen-2-yl]oxypropyl] 2-methylidenebutanedioate
CID 155241573
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
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-methyl 1-O-[4-[(E)-3-[4-(4-prop-2-enoyloxyphenyl)phenyl]prop-2-enoyl]phenyl] 2-methylidenebutanedioate
CID 154625041

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate (CID 154624905) is 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate is C=CC(=O)Oc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
The InChIKey is LLKAJPZMMTYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O8/c1-3-30(34)38-27-15-9-23(10-16-27)24-11-17-29(18-12-24)41-33(37)25-13-19-28(20-14-25)40-32(36)22(2)21-31(35)39-26-7-5-4-6-8-26/h3,9-20,26H,1-2,4-8,21H2.
What are the key properties of 4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate has a molecular weight of 554.60 g/mol, XLogP of 6.39, 10 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-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154624905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).