1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione

C21H18ClNO5 — CID 110584583

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C21H18ClNO5/c1-2-9-26-15-6-4-14(5-7-15)18-19(22)21(25)23(20(18)24)11-13-3-8-16-17(10-13)28-12-27-16/h3-8,10H,2,9,11-12H2,1H3
InChIKeyBQRZGLLFKJKZTC-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.72
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110584583) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110584583
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C21H18ClNO5/c1-2-9-26-15-6-4-14(5-7-15)18-19(22)21(25)23(20(18)24)11-13-3-8-16-17(10-13)28-12-27-16/h3-8,10H,2,9,11-12H2,1H3
InChIKeyBQRZGLLFKJKZTC-UHFFFAOYSA-N
XLogP3.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546310
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576729
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
1-[(4-chlorophenyl)methyl]-3-morpholin-4-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576392
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584616
1-[(4-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576393
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594328
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
3-chloro-1-(3,5-dichlorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584631
1-[(4-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576416

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110584583) is 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(Cl)C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BQRZGLLFKJKZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-2-9-26-15-6-4-14(5-7-15)18-19(22)21(25)23(20(18)24)11-13-3-8-16-17(10-13)28-12-27-16/h3-8,10H,2,9,11-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 399.83 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).