[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

C33H39NO5 — CID 70553079

IUPAC[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCCCC(NC1CCCCC1)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C33H39NO5/c1-4-8-28(34-27-9-6-5-7-10-27)31(35)26-19-20-29(38-32(36)24-15-11-22(2)12-16-24)30(21-26)39-33(37)25-17-13-23(3)14-18-25/h11-21,27-28,31,34-35H,4-10H2,1-3H3
InChIKeyDOBMNRAEAFDIMN-UHFFFAOYSA-N
MW529.68 g/mol
LogP6.87
Rot. Bonds10

About [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 70553079) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
PubChem CID70553079
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Name[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCCCC(NC1CCCCC1)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C33H39NO5/c1-4-8-28(34-27-9-6-5-7-10-27)31(35)26-19-20-29(38-32(36)24-15-11-22(2)12-16-24)30(21-26)39-33(37)25-17-13-23(3)14-18-25/h11-21,27-28,31,34-35H,4-10H2,1-3H3
InChIKeyDOBMNRAEAFDIMN-UHFFFAOYSA-N
XLogP6.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
3-(cyclohexylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347449
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
2-(cyclopentylamino)-1-(2-methoxy-5-methylphenyl)butan-1-ol
CID 82313718
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
4-(cyclopropylamino)-5-hydroxy-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 82348288
[4-[2-(cyclopentylamino)butanoyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 13080789
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708

Frequently Asked Questions

What is the IUPAC name of [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 70553079) is [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is CCCC(NC1CCCCC1)C(O)c1ccc(OC(=O)c2ccc(C)cc2)c(OC(=O)c2ccc(C)cc2)c1.
What is the InChIKey of [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The InChIKey is DOBMNRAEAFDIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO5/c1-4-8-28(34-27-9-6-5-7-10-27)31(35)26-19-20-29(38-32(36)24-15-11-22(2)12-16-24)30(21-26)39-33(37)25-17-13-23(3)14-18-25/h11-21,27-28,31,34-35H,4-10H2,1-3H3.
What are the key properties of [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
[4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 529.68 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(cyclohexylamino)-1-hydroxypentyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 70553079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).