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

C22H22N2O7 — CID 69348003

IUPAC2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESCC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(CC(=O)O)Cc3ccccc32)cc1
InChIInChI=1S/C22H22N2O7/c1-15(25)30-10-11-31-18-8-6-16(7-9-18)22(29)24-13-20(26)23(14-21(27)28)12-17-4-2-3-5-19(17)24/h2-9H,10-14H2,1H3,(H,27,28)
InChIKeyBVGGZBAZOXFZLJ-UHFFFAOYSA-N
MW426.43 g/mol
LogP1.70
Rot. Bonds7

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

2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 69348003) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
PubChem CID69348003
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid
SMILESCC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(CC(=O)O)Cc3ccccc32)cc1
InChIInChI=1S/C22H22N2O7/c1-15(25)30-10-11-31-18-8-6-16(7-9-18)22(29)24-13-20(26)23(14-21(27)28)12-17-4-2-3-5-19(17)24/h2-9H,10-14H2,1H3,(H,27,28)
InChIKeyBVGGZBAZOXFZLJ-UHFFFAOYSA-N
XLogP1.70
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 51.70
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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Related Compounds

2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]butanoic acid
CID 69349039
ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 58984636
2-[3-chloro-4-[4-[2-[2-(3-morpholin-4-ylpropanoyl)hydrazinyl]-2-oxoethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69349026
ethyl 2-[3-oxo-1-(4-pyrrolidin-1-ylbenzoyl)-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 91381064
2-[4-[4-(benzotriazol-1-ylmethyl)-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]-3-chlorophenoxy]ethyl acetate
CID 58984673
2-[3-chloro-4-[4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69349085
2-[3-chloro-4-[4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 69452417
2,3-dihydroindol-1-yl-[4-(2-ethoxyethoxy)phenyl]methanone
CID 17112600
2-(4-phenylphenoxy)ethyl acetate
CID 101023594
2,3-dihydroindol-1-yl-(4-heptoxyphenyl)methanone
CID 4950634
2-[3-chloro-4-[4-[2-[2-methoxyethyl-(2-nitrophenyl)sulfonylamino]ethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]ethyl acetate
CID 58984624
N-butan-2-yl-2-[1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetamide
CID 71163045

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]acetic acid?
The IUPAC name of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid (CID 69348003) is 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid is CC(=O)OCCOc1ccc(C(=O)N2CC(=O)N(CC(=O)O)Cc3ccccc32)cc1.
What is the InChIKey of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
The InChIKey is BVGGZBAZOXFZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-15(25)30-10-11-31-18-8-6-16(7-9-18)22(29)24-13-20(26)23(14-21(27)28)12-17-4-2-3-5-19(17)24/h2-9H,10-14H2,1H3,(H,27,28).
What are the key properties of 2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid?
2-[1-[4-(2-acetyloxyethoxy)benzoyl]-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 426.43 g/mol, XLogP of 1.70, 7 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]acetic acid is sourced from PubChem (CID 69348003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).