1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate

C37H36O10 — CID 154625296

IUPAC1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC)C(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C37H36O10/c1-4-43-33(38)22-24(2)35(40)46-31-18-20-32(21-19-31)47-37(42)28-12-10-26(11-13-28)27-14-16-30(17-15-27)45-36(41)25(3)23-34(39)44-29-8-6-5-7-9-29/h10-21,29H,2-9,22-23H2,1H3
InChIKeyHZUHYHOTQABIDX-UHFFFAOYSA-N
MW640.68 g/mol
LogP6.72
Rot. Bonds13

About 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate

1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate (PubChem CID 154625296) has the molecular formula C37H36O10 and a molecular weight of 640.68 g/mol. Its IUPAC name is 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate.

Molecular Properties

Compound Name1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate
PubChem CID154625296
Molecular FormulaC37H36O10
Molecular Weight640.68 g/mol
Exact Mass640.23
IUPAC Name1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCC)C(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1
InChIInChI=1S/C37H36O10/c1-4-43-33(38)22-24(2)35(40)46-31-18-20-32(21-19-31)47-37(42)28-12-10-26(11-13-28)27-14-16-30(17-15-27)45-36(41)25(3)23-34(39)44-29-8-6-5-7-9-29/h10-21,29H,2-9,22-23H2,1H3
InChIKeyHZUHYHOTQABIDX-UHFFFAOYSA-N
XLogP6.72
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
CID 139409112
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-[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-[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-ethyl 1-O-[4-[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenoxy]carbonylphenoxy]butyl] 2-methylidenebutanedioate
CID 154625073
4-O-cyclohexyl 1-O-[4-(7-prop-2-enoyloxyphenanthrene-2-carbonyl)sulfanylphenyl] 2-methylidenebutanedioate
CID 155241831
4-O-cyclohexyl 1-O-[2-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]ethyl] 2-methylidenebutanedioate
CID 154624814
1-O-[4-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]benzoyl]oxyphenyl] 4-O-methyl 2-methylidenebutanedioate
CID 139409188
bis[4-(2-methylpropoxycarbonyl)phenyl] 2-methylidenebutanedioate
CID 175519259

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate?
The IUPAC name of 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate (CID 154625296) is 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate.
What is the SMILES notation for 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate?
The canonical SMILES for 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate is C=C(CC(=O)OCC)C(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate?
The InChIKey is HZUHYHOTQABIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36O10/c1-4-43-33(38)22-24(2)35(40)46-31-18-20-32(21-19-31)47-37(42)28-12-10-26(11-13-28)27-14-16-30(17-15-27)45-36(41)25(3)23-34(39)44-29-8-6-5-7-9-29/h10-21,29H,2-9,22-23H2,1H3.
What are the key properties of 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate?
1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate has a molecular weight of 640.68 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-[4-(4-cyclohexyloxy-2-methylidene-4-oxobutanoyl)oxyphenyl]benzoyl]oxyphenyl] 4-O-ethyl 2-methylidenebutanedioate is sourced from PubChem (CID 154625296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).