4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid

C22H22O7 — CID 131982159

IUPAC4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC(=O)c2ccc(C(=O)OC3CCC(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C22H22O7/c1-27-17-10-12-19(13-11-17)29-22(26)16-4-2-15(3-5-16)21(25)28-18-8-6-14(7-9-18)20(23)24/h2-5,10-14,18H,6-9H2,1H3,(H,23,24)
InChIKeyFUHDNIHIAPPKQY-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.71
Rot. Bonds6

About 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid

4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 131982159) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
PubChem CID131982159
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC(=O)c2ccc(C(=O)OC3CCC(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C22H22O7/c1-27-17-10-12-19(13-11-17)29-22(26)16-4-2-15(3-5-16)21(25)28-18-8-6-14(7-9-18)20(23)24/h2-5,10-14,18H,6-9H2,1H3,(H,23,24)
InChIKeyFUHDNIHIAPPKQY-UHFFFAOYSA-N
XLogP3.71
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxycarbonyloxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 131982155
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
bis(4-methylphenyl) but-2-ynedioate;diphenyl but-2-ynedioate;bis([4-(4-methoxybenzoyl)oxycyclohexyl] 4-methoxybenzoate)
CID 161478119
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
methyl 4-[4-(4-methoxybenzoyl)oxycyclohexanecarbonyl]oxy-2-methylbenzoate
CID 142394288
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
4-[4-[4-(propanoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyloxy)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;4-[4-[4-(propanoyloxymethoxycarbonyl)phenoxy]carbonylbenzoyl]oxycyclohexane-1-carboxylic acid;bis(4-[4-[4-(propanoyloxymethoxy)phenoxy]carbonylcyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid)
CID 157357757
(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
CID 134467382
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid (CID 131982159) is 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid is COc1ccc(OC(=O)c2ccc(C(=O)OC3CCC(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is FUHDNIHIAPPKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c1-27-17-10-12-19(13-11-17)29-22(26)16-4-2-15(3-5-16)21(25)28-18-8-6-14(7-9-18)20(23)24/h2-5,10-14,18H,6-9H2,1H3,(H,23,24).
What are the key properties of 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid?
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 398.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 131982159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).