2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid

C29H20Cl2N2O4 — CID 22046818

IUPAC2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(-c3cccc(Cl)c3)ccc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H20Cl2N2O4/c30-21-12-9-18(10-13-21)25-27(34)32-24-14-11-20(19-7-4-8-22(31)15-19)16-23(24)28(35)33(25)26(29(36)37)17-5-2-1-3-6-17/h1-16,25-26H,(H,32,34)(H,36,37)
InChIKeyNXNGDRSNNSAUGW-UHFFFAOYSA-N
MW531.40 g/mol
LogP6.62
Rot. Bonds5

About 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid

2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (PubChem CID 22046818) has the molecular formula C29H20Cl2N2O4 and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
PubChem CID22046818
Molecular FormulaC29H20Cl2N2O4
Molecular Weight531.40 g/mol
Exact Mass530.08
IUPAC Name2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)c2cc(-c3cccc(Cl)c3)ccc2NC(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C29H20Cl2N2O4/c30-21-12-9-18(10-13-21)25-27(34)32-24-14-11-20(19-7-4-8-22(31)15-19)16-23(24)28(35)33(25)26(29(36)37)17-5-2-1-3-6-17/h1-16,25-26H,(H,32,34)(H,36,37)
InChIKeyNXNGDRSNNSAUGW-UHFFFAOYSA-N
XLogP6.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The IUPAC name of 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (CID 22046818) is 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)c2cc(-c3cccc(Cl)c3)ccc2NC(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
The InChIKey is NXNGDRSNNSAUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N2O4/c30-21-12-9-18(10-13-21)25-27(34)32-24-14-11-20(19-7-4-8-22(31)15-19)16-23(24)28(35)33(25)26(29(36)37)17-5-2-1-3-6-17/h1-16,25-26H,(H,32,34)(H,36,37).
What are the key properties of 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?
2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid has a molecular weight of 531.40 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chlorophenyl)-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 22046818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).