4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate

C37H38O9 — CID 154625205

IUPAC4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)c(C)c3)cc2)cc1
InChIInChI=1S/C37H38O9/c1-24(2)35(39)43-21-20-42-30-15-10-27(11-16-30)28-12-17-32(18-13-28)45-37(41)29-14-19-33(25(3)22-29)46-36(40)26(4)23-34(38)44-31-8-6-5-7-9-31/h10-19,22,31H,1,4-9,20-21,23H2,2-3H3
InChIKeyMJXSXAHKLGEQBQ-UHFFFAOYSA-N
MW626.70 g/mol
LogP7.11
Rot. Bonds13

About 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate

4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate (PubChem CID 154625205) has the molecular formula C37H38O9 and a molecular weight of 626.70 g/mol. Its IUPAC name is 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate.

Molecular Properties

Compound Name4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate
PubChem CID154625205
Molecular FormulaC37H38O9
Molecular Weight626.70 g/mol
Exact Mass626.25
IUPAC Name4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate
SMILESC=C(C)C(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)c(C)c3)cc2)cc1
InChIInChI=1S/C37H38O9/c1-24(2)35(39)43-21-20-42-30-15-10-27(11-16-30)28-12-17-32(18-13-28)45-37(41)29-14-19-33(25(3)22-29)46-36(40)26(4)23-34(38)44-31-8-6-5-7-9-31/h10-19,22,31H,1,4-9,20-21,23H2,2-3H3
InChIKeyMJXSXAHKLGEQBQ-UHFFFAOYSA-N
XLogP7.11
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.70
LogP ≤ 57.11
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-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154625022
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-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
CID 139409112
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-[2-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]ethyl] 2-methylidenebutanedioate
CID 154624814
4-O-cyclohexyl 1-O-[4-[4-(4-prop-2-enoyloxyphenyl)phenoxy]carbonylphenyl] 2-methylidenebutanedioate
CID 154624905
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-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]prop-2-enoyl]phenoxy]hexyl] 2-methylidenebutanedioate
CID 154624735
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-prop-2-enoyloxybenzoyl)oxyphenyl] 2-methylidenebutanedioate
CID 154624892
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232

Frequently Asked Questions

What is the IUPAC name of 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
The IUPAC name of 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate (CID 154625205) is 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate.
What is the SMILES notation for 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
The canonical SMILES for 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(=O)C(=C)CC(=O)OC4CCCCC4)c(C)c3)cc2)cc1.
What is the InChIKey of 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
The InChIKey is MJXSXAHKLGEQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38O9/c1-24(2)35(39)43-21-20-42-30-15-10-27(11-16-30)28-12-17-32(18-13-28)45-37(41)29-14-19-33(25(3)22-29)46-36(40)26(4)23-34(38)44-31-8-6-5-7-9-31/h10-19,22,31H,1,4-9,20-21,23H2,2-3H3.
What are the key properties of 4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate?
4-O-cyclohexyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate has a molecular weight of 626.70 g/mol, XLogP of 7.11, 13 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-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenoxy]carbonylphenyl] 2-methylidenebutanedioate is sourced from PubChem (CID 154625205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).