[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

C23H25ClN2O5 — CID 46805913

IUPAC[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C23H25ClN2O5/c1-15-12-17(24)9-10-20(15)30-11-5-8-23(29)31-14-22(28)26-16(2)13-21(27)25-18-6-3-4-7-19(18)26/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1-2H3,(H,25,27)
InChIKeyGWSOYVDGRGZLMT-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.11
Rot. Bonds7

About [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 46805913) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID46805913
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C23H25ClN2O5/c1-15-12-17(24)9-10-20(15)30-11-5-8-23(29)31-14-22(28)26-16(2)13-21(27)25-18-6-3-4-7-19(18)26/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1-2H3,(H,25,27)
InChIKeyGWSOYVDGRGZLMT-UHFFFAOYSA-N
XLogP4.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 46805105
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-methylphenoxy)butanoate
CID 46804963
[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624922
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128667
[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 30926748
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 43023064
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420734
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 55357937
(4R)-5-[2-[4-(4-chlorobenzoyl)phenoxy]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 25434921
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] benzoate
CID 46805856
(4R)-5-[2-(5-chloroquinolin-8-yl)oxyacetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8012971

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 46805913) is [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is Cc1cc(Cl)ccc1OCCCC(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C.
What is the InChIKey of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is GWSOYVDGRGZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O5/c1-15-12-17(24)9-10-20(15)30-11-5-8-23(29)31-14-22(28)26-16(2)13-21(27)25-18-6-3-4-7-19(18)26/h3-4,6-7,9-10,12,16H,5,8,11,13-14H2,1-2H3,(H,25,27).
What are the key properties of [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 444.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 46805913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).