[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C22H22ClNO6 — CID 27737556

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C22H22ClNO6/c1-13(2)21(26)24-16-6-4-14(5-7-16)18(25)12-30-22(27)15-10-17(23)20-19(11-15)28-8-3-9-29-20/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,24,26)
InChIKeyTVFDDWJBQZFFMT-UHFFFAOYSA-N
MW431.87 g/mol
LogP4.14
Rot. Bonds6

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 27737556) has the molecular formula C22H22ClNO6 and a molecular weight of 431.87 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID27737556
Molecular FormulaC22H22ClNO6
Molecular Weight431.87 g/mol
Exact Mass431.11
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1
InChIInChI=1S/C22H22ClNO6/c1-13(2)21(26)24-16-6-4-14(5-7-16)18(25)12-30-22(27)15-10-17(23)20-19(11-15)28-8-3-9-29-20/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,24,26)
InChIKeyTVFDDWJBQZFFMT-UHFFFAOYSA-N
XLogP4.14
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 26967839
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46625495
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46825548
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,4-dichlorobenzoate
CID 9487871
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654925
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958877
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8958867

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 27737556) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is CC(C)C(=O)Nc1ccc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is TVFDDWJBQZFFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO6/c1-13(2)21(26)24-16-6-4-14(5-7-16)18(25)12-30-22(27)15-10-17(23)20-19(11-15)28-8-3-9-29-20/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 431.87 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 27737556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).