4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione

C37H24Cl3N3O7 — CID 123645138

IUPAC4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)CC2=O)c2ccccc21.O=C1CC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C20H13Cl2NO2.C17H11ClN2O5/c1-23-10-14(12-4-2-3-5-16(12)23)20-18(25)9-17(24)19(20)13-7-6-11(21)8-15(13)22;18-11-7-9(5-6-13(11)21)19-17-15(23)8-14(22)16(17)10-3-1-2-4-12(10)20(24)25/h2-8,10H,9H2,1H3;1-7,19,21H,8H2
InChIKeyZTERUUJLGIRHOR-UHFFFAOYSA-N
MW728.97 g/mol
LogP8.26
Rot. Bonds6

About 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione

4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione (PubChem CID 123645138) has the molecular formula C37H24Cl3N3O7 and a molecular weight of 728.97 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
PubChem CID123645138
Molecular FormulaC37H24Cl3N3O7
Molecular Weight728.97 g/mol
Exact Mass727.07
IUPAC Name4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione
SMILESCn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)CC2=O)c2ccccc21.O=C1CC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1
InChIInChI=1S/C20H13Cl2NO2.C17H11ClN2O5/c1-23-10-14(12-4-2-3-5-16(12)23)20-18(25)9-17(24)19(20)13-7-6-11(21)8-15(13)22;18-11-7-9(5-6-13(11)21)19-17-15(23)8-14(22)16(17)10-3-1-2-4-12(10)20(24)25/h2-8,10H,9H2,1H3;1-7,19,21H,8H2
InChIKeyZTERUUJLGIRHOR-UHFFFAOYSA-N
XLogP8.26
TPSA148.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.97
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione (CID 123645138) is 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione is Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)CC2=O)c2ccccc21.O=C1CC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
The InChIKey is ZTERUUJLGIRHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2NO2.C17H11ClN2O5/c1-23-10-14(12-4-2-3-5-16(12)23)20-18(25)9-17(24)19(20)13-7-6-11(21)8-15(13)22;18-11-7-9(5-6-13(11)21)19-17-15(23)8-14(22)16(17)10-3-1-2-4-12(10)20(24)25/h2-8,10H,9H2,1H3;1-7,19,21H,8H2.
What are the key properties of 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione?
4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione has a molecular weight of 728.97 g/mol, XLogP of 8.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxyanilino)-5-(2-nitrophenyl)cyclopent-4-ene-1,3-dione;4-(2,4-dichlorophenyl)-5-(1-methylindol-3-yl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 123645138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).