[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate

C27H25Cl2NO4 — CID 4051270

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)c(C)c1
InChIInChI=1S/C27H25Cl2NO4/c1-17-7-13-25(18(2)15-17)30-27(32)19(3)34-26(31)14-10-20-8-11-21(12-9-20)33-16-22-23(28)5-4-6-24(22)29/h4-15,19H,16H2,1-3H3,(H,30,32)
InChIKeyLRJYSLLEQKCRBJ-UHFFFAOYSA-N
MW498.41 g/mol
LogP6.77
Rot. Bonds8

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 4051270) has the molecular formula C27H25Cl2NO4 and a molecular weight of 498.41 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
PubChem CID4051270
Molecular FormulaC27H25Cl2NO4
Molecular Weight498.41 g/mol
Exact Mass497.12
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)c(C)c1
InChIInChI=1S/C27H25Cl2NO4/c1-17-7-13-25(18(2)15-17)30-27(32)19(3)34-26(31)14-10-20-8-11-21(12-9-20)33-16-22-23(28)5-4-6-24(22)29/h4-15,19H,16H2,1-3H3,(H,30,32)
InChIKeyLRJYSLLEQKCRBJ-UHFFFAOYSA-N
XLogP6.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 6998811
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897
methyl (E)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 17245057
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985001
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955861
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8955864
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5083555
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 8952369
[(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
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate (CID 4051270) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is LRJYSLLEQKCRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2NO4/c1-17-7-13-25(18(2)15-17)30-27(32)19(3)34-26(31)14-10-20-8-11-21(12-9-20)33-16-22-23(28)5-4-6-24(22)29/h4-15,19H,16H2,1-3H3,(H,30,32).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 498.41 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 4051270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).