[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

C22H22ClNO5 — CID 8960272

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C22H22ClNO5/c1-13-4-6-18(14(2)10-13)24-22(26)15(3)29-20(25)7-5-16-11-17(23)21-19(12-16)27-8-9-28-21/h4-7,10-12,15H,8-9H2,1-3H3,(H,24,26)/b7-5+/t15-/m0/s1
InChIKeyVALVIZZKXNLACO-ZKKXHLJNSA-N
MW415.87 g/mol
LogP4.31
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (PubChem CID 8960272) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
PubChem CID8960272
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C22H22ClNO5/c1-13-4-6-18(14(2)10-13)24-22(26)15(3)29-20(25)7-5-16-11-17(23)21-19(12-16)27-8-9-28-21/h4-7,10-12,15H,8-9H2,1-3H3,(H,24,26)/b7-5+/t15-/m0/s1
InChIKeyVALVIZZKXNLACO-ZKKXHLJNSA-N
XLogP4.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992614
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960292
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673910
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062850
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4051270
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971914
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062365
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 55309932
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate (CID 8960272) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)c(C)c1.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
The InChIKey is VALVIZZKXNLACO-ZKKXHLJNSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-13-4-6-18(14(2)10-13)24-22(26)15(3)29-20(25)7-5-16-11-17(23)21-19(12-16)27-8-9-28-21/h4-7,10-12,15H,8-9H2,1-3H3,(H,24,26)/b7-5+/t15-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate has a molecular weight of 415.87 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate is sourced from PubChem (CID 8960272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).