2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H17FN2O5 — CID 18809747

IUPAC2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C25H17FN2O5/c1-14-5-10-20-19(11-14)23(29)21-22(16-3-2-4-18(12-16)28(31)32)27(25(30)24(21)33-20)13-15-6-8-17(26)9-7-15/h2-12,22H,13H2,1H3
InChIKeyCMFXLCMJEHZHQY-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.89
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18809747) has the molecular formula C25H17FN2O5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18809747
Molecular FormulaC25H17FN2O5
Molecular Weight444.42 g/mol
Exact Mass444.11
IUPAC Name2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)C3=O
InChIInChI=1S/C25H17FN2O5/c1-14-5-10-20-19(11-14)23(29)21-22(16-3-2-4-18(12-16)28(31)32)27(25(30)24(21)33-20)13-15-6-8-17(26)9-7-15/h2-12,22H,13H2,1H3
InChIKeyCMFXLCMJEHZHQY-UHFFFAOYSA-N
XLogP4.89
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-2-[(4-fluorophenyl)methyl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810250
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213994
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809737
2,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3816143
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2963589
7-fluoro-2-(3-hydroxypropyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3776570
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809758
1-(2-fluorophenyl)-2-[(4-fluorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809854
2-benzyl-1-(3-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3666502
2-benzyl-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844577
7-chloro-2-(furan-2-ylmethyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4918987
2-(3,4-dimethylphenyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855364

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18809747) is 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(F)cc1)C3=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CMFXLCMJEHZHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O5/c1-14-5-10-20-19(11-14)23(29)21-22(16-3-2-4-18(12-16)28(31)32)27(25(30)24(21)33-20)13-15-6-8-17(26)9-7-15/h2-12,22H,13H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 444.42 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18809747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).