ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

C40H31N3O6 — CID 70057484

IUPACethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(C#Cc3ccc([N+](=O)[O-])cc3)ccc2N(c2ccccc2)C(=O)C1c1ccccc1
InChIInChI=1S/C40H31N3O6/c1-2-49-37(44)27-36(30-12-6-3-7-13-30)42-38(31-14-8-4-9-15-31)40(46)41(32-16-10-5-11-17-32)35-25-22-29(26-34(35)39(42)45)19-18-28-20-23-33(24-21-28)43(47)48/h3-17,20-26,36,38H,2,27H2,1H3
InChIKeyQSEREDCQRADBOV-UHFFFAOYSA-N
MW649.70 g/mol
LogP7.55
Rot. Bonds8

About ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate

ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (PubChem CID 70057484) has the molecular formula C40H31N3O6 and a molecular weight of 649.70 g/mol. Its IUPAC name is ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
PubChem CID70057484
Molecular FormulaC40H31N3O6
Molecular Weight649.70 g/mol
Exact Mass649.22
IUPAC Nameethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(C#Cc3ccc([N+](=O)[O-])cc3)ccc2N(c2ccccc2)C(=O)C1c1ccccc1
InChIInChI=1S/C40H31N3O6/c1-2-49-37(44)27-36(30-12-6-3-7-13-30)42-38(31-14-8-4-9-15-31)40(46)41(32-16-10-5-11-17-32)35-25-22-29(26-34(35)39(42)45)19-18-28-20-23-33(24-21-28)43(47)48/h3-17,20-26,36,38H,2,27H2,1H3
InChIKeyQSEREDCQRADBOV-UHFFFAOYSA-N
XLogP7.55
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate (CID 70057484) is ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1C(=O)c2cc(C#Cc3ccc([N+](=O)[O-])cc3)ccc2N(c2ccccc2)C(=O)C1c1ccccc1.
What is the InChIKey of ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
The InChIKey is QSEREDCQRADBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O6/c1-2-49-37(44)27-36(30-12-6-3-7-13-30)42-38(31-14-8-4-9-15-31)40(46)41(32-16-10-5-11-17-32)35-25-22-29(26-34(35)39(42)45)19-18-28-20-23-33(24-21-28)43(47)48/h3-17,20-26,36,38H,2,27H2,1H3.
What are the key properties of ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate?
ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate has a molecular weight of 649.70 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[7-[2-(4-nitrophenyl)ethynyl]-2,5-dioxo-1,3-diphenyl-3H-1,4-benzodiazepin-4-yl]-3-phenylpropanoate is sourced from PubChem (CID 70057484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).