2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid

C24H26N2O7 — CID 69349039

IUPAC2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2)CC1=O
InChIInChI=1S/C24H26N2O7/c1-3-20(24(30)31)25-14-18-6-4-5-7-21(18)26(15-22(25)28)23(29)17-8-10-19(11-9-17)33-13-12-32-16(2)27/h4-11,20H,3,12-15H2,1-2H3,(H,30,31)
InChIKeyOFEKCOCBFJRPCU-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.48
Rot. Bonds8

About 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid

2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid (PubChem CID 69349039) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid
PubChem CID69349039
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2)CC1=O
InChIInChI=1S/C24H26N2O7/c1-3-20(24(30)31)25-14-18-6-4-5-7-21(18)26(15-22(25)28)23(29)17-8-10-19(11-9-17)33-13-12-32-16(2)27/h4-11,20H,3,12-15H2,1-2H3,(H,30,31)
InChIKeyOFEKCOCBFJRPCU-UHFFFAOYSA-N
XLogP2.48
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid?
The IUPAC name of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid (CID 69349039) is 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid.
What is the SMILES notation for 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid?
The canonical SMILES for 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid is CCC(C(=O)O)N1Cc2ccccc2N(C(=O)c2ccc(OCCOC(C)=O)cc2)CC1=O.
What is the InChIKey of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid?
The InChIKey is OFEKCOCBFJRPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-3-20(24(30)31)25-14-18-6-4-5-7-21(18)26(15-22(25)28)23(29)17-8-10-19(11-9-17)33-13-12-32-16(2)27/h4-11,20H,3,12-15H2,1-2H3,(H,30,31).
What are the key properties of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid?
2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid has a molecular weight of 454.48 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid is sourced from PubChem (CID 69349039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).