[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate

C23H18ClNO5 — CID 55383566

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C23H18ClNO5/c1-14-3-5-15(6-4-14)22(26)25(2)17-7-9-18(10-8-17)30-23(27)16-11-19(24)21-20(12-16)28-13-29-21/h3-12H,13H2,1-2H3
InChIKeyFRZDHUQVDXRXFK-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.87
Rot. Bonds4

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 55383566) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID55383566
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C23H18ClNO5/c1-14-3-5-15(6-4-14)22(26)25(2)17-7-9-18(10-8-17)30-23(27)16-11-19(24)21-20(12-16)28-13-29-21/h3-12H,13H2,1-2H3
InChIKeyFRZDHUQVDXRXFK-UHFFFAOYSA-N
XLogP4.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.87
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

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
CID 33186533
[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
[4-[methyl-(4-methylbenzoyl)amino]phenyl] cyclopentanecarboxylate
CID 33186300
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-chlorophenyl)acetate
CID 33186337
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 33186848
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-methylphenoxy)propanoate
CID 55383634
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55383614
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 55865780

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 55383566) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is FRZDHUQVDXRXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-14-3-5-15(6-4-14)22(26)25(2)17-7-9-18(10-8-17)30-23(27)16-11-19(24)21-20(12-16)28-13-29-21/h3-12H,13H2,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 423.85 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 55383566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).