3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione

C32H27Cl2N5O5 — CID 166346480

IUPAC3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C32H27Cl2N5O5/c1-32(22-5-3-6-25(17-22)39(43)44)30(41)37(31(42)35-32)18-27(40)38-29(20-10-14-24(34)15-11-20)26-7-2-4-21(28(26)36-38)16-19-8-12-23(33)13-9-19/h3,5-6,8-17,26,29H,2,4,7,18H2,1H3,(H,35,42)/b21-16-
InChIKeyKZLNMJDFFSLZFV-PGMHBOJBSA-N
MW632.50 g/mol
LogP6.49
Rot. Bonds6

About 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione

3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 166346480) has the molecular formula C32H27Cl2N5O5 and a molecular weight of 632.50 g/mol. Its IUPAC name is 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
PubChem CID166346480
Molecular FormulaC32H27Cl2N5O5
Molecular Weight632.50 g/mol
Exact Mass631.14
IUPAC Name3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C32H27Cl2N5O5/c1-32(22-5-3-6-25(17-22)39(43)44)30(41)37(31(42)35-32)18-27(40)38-29(20-10-14-24(34)15-11-20)26-7-2-4-21(28(26)36-38)16-19-8-12-23(33)13-9-19/h3,5-6,8-17,26,29H,2,4,7,18H2,1H3,(H,35,42)/b21-16-
InChIKeyKZLNMJDFFSLZFV-PGMHBOJBSA-N
XLogP6.49
TPSA125.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione (CID 166346480) is 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione is CC1(c2cccc([N+](=O)[O-])c2)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(Cl)cc4)CCCC3C2c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is KZLNMJDFFSLZFV-PGMHBOJBSA-N. The full InChI is InChI=1S/C32H27Cl2N5O5/c1-32(22-5-3-6-25(17-22)39(43)44)30(41)37(31(42)35-32)18-27(40)38-29(20-10-14-24(34)15-11-20)26-7-2-4-21(28(26)36-38)16-19-8-12-23(33)13-9-19/h3,5-6,8-17,26,29H,2,4,7,18H2,1H3,(H,35,42)/b21-16-.
What are the key properties of 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione?
3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 632.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 166346480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).