butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate

C35H40N2O7 — CID 11456184

IUPACbutyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate
SMILESCCCCOC(=O)c1cccc(OC(=O)C(=O)N(C(=O)c2ccc(CC)cc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIInChI=1S/C35H40N2O7/c1-8-10-18-43-33(41)27-12-11-13-29(22-27)44-34(42)32(40)36(30(38)26-16-14-25(9-2)15-17-26)37(35(5,6)7)31(39)28-20-23(3)19-24(4)21-28/h11-17,19-22H,8-10,18H2,1-7H3
InChIKeyUIDJASHYWBNDSI-UHFFFAOYSA-N
MW600.71 g/mol
LogP6.25
Rot. Bonds8

About butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate

butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate (PubChem CID 11456184) has the molecular formula C35H40N2O7 and a molecular weight of 600.71 g/mol. Its IUPAC name is butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate.

Molecular Properties

Compound Namebutyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate
PubChem CID11456184
Molecular FormulaC35H40N2O7
Molecular Weight600.71 g/mol
Exact Mass600.28
IUPAC Namebutyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate
SMILESCCCCOC(=O)c1cccc(OC(=O)C(=O)N(C(=O)c2ccc(CC)cc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1
InChIInChI=1S/C35H40N2O7/c1-8-10-18-43-33(41)27-12-11-13-29(22-27)44-34(42)32(40)36(30(38)26-16-14-25(9-2)15-17-26)37(35(5,6)7)31(39)28-20-23(3)19-24(4)21-28/h11-17,19-22H,8-10,18H2,1-7H3
InChIKeyUIDJASHYWBNDSI-UHFFFAOYSA-N
XLogP6.25
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate
CID 70212681
ethyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17131146
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
heptadecyl 3-methylbenzoate
CID 530478
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
3-phenylpropyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17161381
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
methane;pentyl 3-methoxybenzoate
CID 175424879
3-phenylpropyl 3-(4-methylbenzoyl)oxybenzoate
CID 17161412
2-phenoxyethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17161856
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425

Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate?
The IUPAC name of butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate (CID 11456184) is butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate.
What is the SMILES notation for butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate?
The canonical SMILES for butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate is CCCCOC(=O)c1cccc(OC(=O)C(=O)N(C(=O)c2ccc(CC)cc2)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1.
What is the InChIKey of butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate?
The InChIKey is UIDJASHYWBNDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O7/c1-8-10-18-43-33(41)27-12-11-13-29(22-27)44-34(42)32(40)36(30(38)26-16-14-25(9-2)15-17-26)37(35(5,6)7)31(39)28-20-23(3)19-24(4)21-28/h11-17,19-22H,8-10,18H2,1-7H3.
What are the key properties of butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate?
butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate has a molecular weight of 600.71 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate is sourced from PubChem (CID 11456184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).