1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

C24H18FN3O5 — CID 110585316

IUPAC1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H18FN3O5/c1-33-19-12-8-17(9-13-19)26-22-21(15-6-10-18(11-7-15)28(31)32)23(29)27(24(22)30)14-16-4-2-3-5-20(16)25/h2-13,26H,14H2,1H3
InChIKeyPTKSWQJNXHRJFR-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.13
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110585316) has the molecular formula C24H18FN3O5 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110585316
Molecular FormulaC24H18FN3O5
Molecular Weight447.42 g/mol
Exact Mass447.12
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3F)C2=O)cc1
InChIInChI=1S/C24H18FN3O5/c1-33-19-12-8-17(9-13-19)26-22-21(15-6-10-18(11-7-15)28(31)32)23(29)27(24(22)30)14-16-4-2-3-5-20(16)25/h2-13,26H,14H2,1H3
InChIKeyPTKSWQJNXHRJFR-UHFFFAOYSA-N
XLogP4.13
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585528
3-(1,3-benzodioxol-5-ylamino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556705
3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585320
3-(4-methoxyanilino)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110585238
3-(2,5-dimethylanilino)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593042
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585508
1-(3,4-difluorophenyl)-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585779
3-(4-methoxyanilino)-1-(2-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585710
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
3-(4-ethoxyanilino)-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585532
3-(3-methoxyanilino)-4-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110593009
3-anilino-4-(4-nitrophenyl)-1-propylpyrrole-2,5-dione
CID 110585136

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110585316) is 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is COc1ccc(NC2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(Cc3ccccc3F)C2=O)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is PTKSWQJNXHRJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O5/c1-33-19-12-8-17(9-13-19)26-22-21(15-6-10-18(11-7-15)28(31)32)23(29)27(24(22)30)14-16-4-2-3-5-20(16)25/h2-13,26H,14H2,1H3.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 447.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(4-methoxyanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110585316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).