3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione

C17H12Cl2N2O4 — CID 6539486

IUPAC3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1
InChIInChI=1S/C17H12Cl2N2O4/c1-25-10-4-2-3-8(5-10)13-14(17(24)21-16(13)23)20-9-6-11(18)15(22)12(19)7-9/h2-7,22H,1H3,(H2,20,21,23,24)
InChIKeySDCHARFPZYFAKJ-UHFFFAOYSA-N
MW379.20 g/mol
LogP3.19
Rot. Bonds4

About 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione

3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 6539486) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione
PubChem CID6539486
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1
InChIInChI=1S/C17H12Cl2N2O4/c1-25-10-4-2-3-8(5-10)13-14(17(24)21-16(13)23)20-9-6-11(18)15(22)12(19)7-9/h2-7,22H,1H3,(H2,20,21,23,24)
InChIKeySDCHARFPZYFAKJ-UHFFFAOYSA-N
XLogP3.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Slk/stk10-IN-1
CID 6539459
3-[(3-Chloro-4-Hydroxyphenyl)amino]-4-(3-Chlorophenyl)-1h-Pyrrole-2,5-Dione
CID 6539478
7-chloro-4-hydroxy-3-(3-methoxyphenyl)-2(1H)-quinolone
CID 54685508
3-[(3-chlorophenyl)amino]-4-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539461
3-[(3-chlorophenyl)amino]-4-(4-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539464
3-[(3-hydroxyphenyl)amino]-4-(3-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539470
3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-chlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539476
3-[(3-chloro-4-hydroxyphenyl)amino]-4-(2-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539477
3-[(3-chloro-4-hydroxyphenyl)amino]-4-(4-chlorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539480
3-[(3,5-dichloro-4-hydroxyphenyl)amino]-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539481
3-(2-chlorophenyl)-4-[(3,5-dichloro-4-hydroxyphenyl)amino]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539482
3-[(3,5-dichloro-4-hydroxyphenyl)amino]-4-(2-methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539483

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione (CID 6539486) is 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione is COc1cccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)c1.
What is the InChIKey of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is SDCHARFPZYFAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-25-10-4-2-3-8(5-10)13-14(17(24)21-16(13)23)20-9-6-11(18)15(22)12(19)7-9/h2-7,22H,1H3,(H2,20,21,23,24).
What are the key properties of 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione?
3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 379.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-hydroxyanilino)-4-(3-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 6539486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).