[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate

C26H32O5 — CID 70387000

IUPAC[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(-c2ccc(OC(=O)C3CCC(OC)CC3)cc2)cc1
InChIInChI=1S/C26H32O5/c1-4-18(2)17-30-25(27)21-7-5-19(6-8-21)20-9-15-24(16-10-20)31-26(28)22-11-13-23(29-3)14-12-22/h5-10,15-16,18,22-23H,4,11-14,17H2,1-3H3/t18-,22?,23?/m0/s1
InChIKeyVYDXLOGAALQJPE-NWLLBJEDSA-N
MW424.54 g/mol
LogP5.67
Rot. Bonds8

About [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate

[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate (PubChem CID 70387000) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate.

Molecular Properties

Compound Name[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
PubChem CID70387000
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate
SMILESCC[C@H](C)COC(=O)c1ccc(-c2ccc(OC(=O)C3CCC(OC)CC3)cc2)cc1
InChIInChI=1S/C26H32O5/c1-4-18(2)17-30-25(27)21-7-5-19(6-8-21)20-9-15-24(16-10-20)31-26(28)22-11-13-23(29-3)14-12-22/h5-10,15-16,18,22-23H,4,11-14,17H2,1-3H3/t18-,22?,23?/m0/s1
InChIKeyVYDXLOGAALQJPE-NWLLBJEDSA-N
XLogP5.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylbutyl] 4-[4-(3-pentylcyclobutanecarbonyl)oxyphenyl]benzoate
CID 14548846
1-O-butyl 4-O-[4-[4-(2-methylbutoxy)phenyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 14716777
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-methylbutyl 4-(4-nonanoyloxyphenyl)benzoate
CID 14007901
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[4-[4-(4-methoxycyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 163885438
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
ethyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate
CID 15549899
2-methylbutyl 4-[4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxyphenyl]benzoate
CID 19853401
[4-(4-phenylphenoxy)carbonylcyclohexyl] 4-phenylbenzoate
CID 20724277
(2-chloro-3-methylpentyl) 4-(4-propanoyloxyphenyl)benzoate
CID 54314408

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate?
The IUPAC name of [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate (CID 70387000) is [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate.
What is the SMILES notation for [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate?
The canonical SMILES for [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate is CC[C@H](C)COC(=O)c1ccc(-c2ccc(OC(=O)C3CCC(OC)CC3)cc2)cc1.
What is the InChIKey of [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate?
The InChIKey is VYDXLOGAALQJPE-NWLLBJEDSA-N. The full InChI is InChI=1S/C26H32O5/c1-4-18(2)17-30-25(27)21-7-5-19(6-8-21)20-9-15-24(16-10-20)31-26(28)22-11-13-23(29-3)14-12-22/h5-10,15-16,18,22-23H,4,11-14,17H2,1-3H3/t18-,22?,23?/m0/s1.
What are the key properties of [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate?
[(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate has a molecular weight of 424.54 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylbutyl] 4-[4-(4-methoxycyclohexanecarbonyl)oxyphenyl]benzoate is sourced from PubChem (CID 70387000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).