(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C23H22ClNO4 — CID 7175499

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2C)cc1
InChIInChI=1S/C23H22ClNO4/c1-14-4-6-20(7-5-14)25-15(2)8-21(16(25)3)23(26)28-12-18-10-19(24)9-17-11-27-13-29-22(17)18/h4-10H,11-13H2,1-3H3
InChIKeyISZIHWOZEQXFTQ-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.28
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175499) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175499
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2C)cc1
InChIInChI=1S/C23H22ClNO4/c1-14-4-6-20(7-5-14)25-15(2)8-21(16(25)3)23(26)28-12-18-10-19(24)9-17-11-27-13-29-22(17)18/h4-10H,11-13H2,1-3H3
InChIKeyISZIHWOZEQXFTQ-UHFFFAOYSA-N
XLogP5.28
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-methylthiophene-2-carboxylate
CID 7505232
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluoro-4-methoxybenzoate
CID 7490898
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,6-dichloropyridine-2-carboxylate
CID 55308827
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444069
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489449
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55304620

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175499) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCc3cc(Cl)cc4c3OCOC4)c2C)cc1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is ISZIHWOZEQXFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-14-4-6-20(7-5-14)25-15(2)8-21(16(25)3)23(26)28-12-18-10-19(24)9-17-11-27-13-29-22(17)18/h4-10H,11-13H2,1-3H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).