[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate

C27H27NO5 — CID 13080773

IUPAC[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)CNC(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-17(2)28-16-23(29)22-13-14-24(32-26(30)20-9-5-18(3)6-10-20)25(15-22)33-27(31)21-11-7-19(4)8-12-21/h5-15,17,28H,16H2,1-4H3
InChIKeyHRTUBVYHOCPWMS-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.92
Rot. Bonds8

About [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate

[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate (PubChem CID 13080773) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
PubChem CID13080773
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)CNC(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27NO5/c1-17(2)28-16-23(29)22-13-14-24(32-26(30)20-9-5-18(3)6-10-20)25(15-22)33-27(31)21-11-7-19(4)8-12-21/h5-15,17,28H,16H2,1-4H3
InChIKeyHRTUBVYHOCPWMS-UHFFFAOYSA-N
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.92
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

[2-(4-methylbenzoyl)oxy-5-[2-(propan-2-ylamino)acetyl]phenyl] pyridine-2-carboxylate
CID 20535251
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
[2-hydroxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 2-chloro-3-methoxy-4-methylbenzoate
CID 20535380
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080825
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[4-[2-(cyclopentylamino)-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70552294
[4-[1-chloro-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate;hydrochloride
CID 19880708

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate (CID 13080773) is [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)CNC(C)C)cc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate?
The InChIKey is HRTUBVYHOCPWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-17(2)28-16-23(29)22-13-14-24(32-26(30)20-9-5-18(3)6-10-20)25(15-22)33-27(31)21-11-7-19(4)8-12-21/h5-15,17,28H,16H2,1-4H3.
What are the key properties of [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate?
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate has a molecular weight of 445.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 13080773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).