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

C26H21Cl2N2O4- — CID 54592279

IUPAC2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCC(C)c1ccc2c(c1)C(=O)N(C(C(=O)[O-])c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C26H22Cl2N2O4/c1-14(2)17-7-12-21-20(13-17)25(32)30(23(26(33)34)16-5-10-19(28)11-6-16)22(24(31)29-21)15-3-8-18(27)9-4-15/h3-14,22-23H,1-2H3,(H,29,31)(H,33,34)/p-1
InChIKeyFSGBJNDTAIPOPY-UHFFFAOYSA-M
MW496.37 g/mol
LogP4.74
Rot. Bonds5

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

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 54592279) has the molecular formula C26H21Cl2N2O4- and a molecular weight of 496.37 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID54592279
Molecular FormulaC26H21Cl2N2O4-
Molecular Weight496.37 g/mol
Exact Mass495.09
IUPAC Name2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESCC(C)c1ccc2c(c1)C(=O)N(C(C(=O)[O-])c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C26H22Cl2N2O4/c1-14(2)17-7-12-21-20(13-17)25(32)30(23(26(33)34)16-5-10-19(28)11-6-16)22(24(31)29-21)15-3-8-18(27)9-4-15/h3-14,22-23H,1-2H3,(H,29,31)(H,33,34)/p-1
InChIKeyFSGBJNDTAIPOPY-UHFFFAOYSA-M
XLogP4.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 54592279) is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is CC(C)c1ccc2c(c1)C(=O)N(C(C(=O)[O-])c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C(=O)N2.
What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is FSGBJNDTAIPOPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-14(2)17-7-12-21-20(13-17)25(32)30(23(26(33)34)16-5-10-19(28)11-6-16)22(24(31)29-21)15-3-8-18(27)9-4-15/h3-14,22-23H,1-2H3,(H,29,31)(H,33,34)/p-1.
What are the key properties of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate?
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 496.37 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-2,5-dioxo-7-propan-2-yl-1,3-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 54592279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).