(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate

C22H24O7 — CID 134467382

IUPAC(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(OC(=O)C3CCC(C(O)O)CC3)cc2)cc1
InChIInChI=1S/C22H24O7/c1-27-17-10-12-19(13-11-17)29-22(26)16-6-8-18(9-7-16)28-21(25)15-4-2-14(3-5-15)20(23)24/h6-15,20,23-24H,2-5H2,1H3
InChIKeyLFGYEMHOPWDWRI-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.94
Rot. Bonds6

About (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate

(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate (PubChem CID 134467382) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
PubChem CID134467382
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(OC(=O)C3CCC(C(O)O)CC3)cc2)cc1
InChIInChI=1S/C22H24O7/c1-27-17-10-12-19(13-11-17)29-22(26)16-6-8-18(9-7-16)28-21(25)15-4-2-14(3-5-15)20(23)24/h6-15,20,23-24H,2-5H2,1H3
InChIKeyLFGYEMHOPWDWRI-UHFFFAOYSA-N
XLogP2.94
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
methyl 5-[4-(4-ethylcyclohexanecarbonyl)oxybenzoyl]oxy-2-(4-methoxybenzoyl)oxybenzoate
CID 144750274
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[4-[4-(4-methoxybenzoyl)oxyphenyl]sulfonylphenyl] 4-methoxybenzoate
CID 2379395
[4-[hydroxy-(4-methoxyphenyl)methoxy]phenyl] 4-methoxycyclohexane-1-carboxylate
CID 163462511
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(4-fluorophenyl) 4-(4-propylcyclohexanecarbonyl)oxybenzoate
CID 22131611

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate?
The IUPAC name of (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate (CID 134467382) is (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate?
The canonical SMILES for (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate is COc1ccc(OC(=O)c2ccc(OC(=O)C3CCC(C(O)O)CC3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate?
The InChIKey is LFGYEMHOPWDWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-27-17-10-12-19(13-11-17)29-22(26)16-6-8-18(9-7-16)28-21(25)15-4-2-14(3-5-15)20(23)24/h6-15,20,23-24H,2-5H2,1H3.
What are the key properties of (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate?
(4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate has a molecular weight of 400.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-[4-(dihydroxymethyl)cyclohexanecarbonyl]oxybenzoate is sourced from PubChem (CID 134467382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).