4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid

C23H29NO8 — CID 121291005

IUPAC4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCNC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO8/c1-15(2)21(27)30-14-12-24-23(29)31-13-11-16-3-9-19(10-4-16)32-22(28)18-7-5-17(6-8-18)20(25)26/h3-4,9-10,17-18H,1,5-8,11-14H2,2H3,(H,24,29)(H,25,26)
InChIKeyMCQGWGGHACPTEN-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.87
Rot. Bonds10

About 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid

4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid (PubChem CID 121291005) has the molecular formula C23H29NO8 and a molecular weight of 447.48 g/mol. Its IUPAC name is 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
PubChem CID121291005
Molecular FormulaC23H29NO8
Molecular Weight447.48 g/mol
Exact Mass447.19
IUPAC Name4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
SMILESC=C(C)C(=O)OCCNC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C23H29NO8/c1-15(2)21(27)30-14-12-24-23(29)31-13-11-16-3-9-19(10-4-16)32-22(28)18-7-5-17(6-8-18)20(25)26/h3-4,9-10,17-18H,1,5-8,11-14H2,2H3,(H,24,29)(H,25,26)
InChIKeyMCQGWGGHACPTEN-UHFFFAOYSA-N
XLogP2.87
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-(4-methylphenyl)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 58004900
2-[2-[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]ethoxy]phenyl]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 118331491
4-[4-[2-[4-(2-acetyloxyethoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 135188766
4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
3-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)propylcarbamoyloxy]ethoxy]phenyl]ethoxycarbonylamino]propyl 2-methylprop-2-enoate
CID 118331503
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
bis[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] benzene-1,4-dicarboxylate
CID 129197747
ethane;2-[2-(4-methylphenoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 156747138
bis[4-hydroxy-3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 129258150
2-[[4-[[4-[bis[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenyl]-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]methyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 90224731
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912174

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid (CID 121291005) is 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid is C=C(C)C(=O)OCCNC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
The InChIKey is MCQGWGGHACPTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO8/c1-15(2)21(27)30-14-12-24-23(29)31-13-11-16-3-9-19(10-4-16)32-22(28)18-7-5-17(6-8-18)20(25)26/h3-4,9-10,17-18H,1,5-8,11-14H2,2H3,(H,24,29)(H,25,26).
What are the key properties of 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid?
4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid has a molecular weight of 447.48 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121291005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).