[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate

C28H31NO6 — CID 19181567

IUPAC[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc(OCC)c1OCC
InChIInChI=1S/C28H31NO6/c1-6-32-24-16-21(17-25(33-7-2)26(24)34-8-3)28(31)35-22-12-10-20(11-13-22)27(30)29-23-14-9-18(4)15-19(23)5/h9-17H,6-8H2,1-5H3,(H,29,30)
InChIKeyKUITXOZBSZEDCW-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.97
Rot. Bonds10

About [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate

[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate (PubChem CID 19181567) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate
PubChem CID19181567
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Name[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc(OCC)c1OCC
InChIInChI=1S/C28H31NO6/c1-6-32-24-16-21(17-25(33-7-2)26(24)34-8-3)28(31)35-22-12-10-20(11-13-22)27(30)29-23-14-9-18(4)15-19(23)5/h9-17H,6-8H2,1-5H3,(H,29,30)
InChIKeyKUITXOZBSZEDCW-UHFFFAOYSA-N
XLogP5.97
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.97
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

[4-[(4-ethoxybenzoyl)amino]-3-methylphenyl] 4-ethoxybenzoate
CID 1234586
3,4,5-triethoxy-N-(2-fluoro-4-methylphenyl)benzamide
CID 26663505
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,3,5-trimethylphenoxy)acetate
CID 19180367
3-bromo-N-(2,4-dimethylphenyl)-5-ethoxy-4-propoxybenzamide
CID 3908211
N-(2,4-dimethylphenyl)-4-methylbenzamide
CID 774370
(4-fluorophenyl) 3,4,5-triethoxybenzoate
CID 733867
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 19180385
4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19179693
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] (E)-3-(2-propoxyphenyl)prop-2-enoate
CID 19207721
(2R)-2-[4-[(2,4-dimethylphenyl)carbamoyl]phenoxy]propanoic acid
CID 7137692

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate?
The IUPAC name of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate (CID 19181567) is [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc(OCC)c1OCC.
What is the InChIKey of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate?
The InChIKey is KUITXOZBSZEDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6/c1-6-32-24-16-21(17-25(33-7-2)26(24)34-8-3)28(31)35-22-12-10-20(11-13-22)27(30)29-23-14-9-18(4)15-19(23)5/h9-17H,6-8H2,1-5H3,(H,29,30).
What are the key properties of [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate?
[4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate has a molecular weight of 477.56 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethylphenyl)carbamoyl]phenyl] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 19181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).