(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid

C24H25Cl4NO4 — CID 159060521

IUPAC(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)N(C)OC)c1ccc(Cl)c(Cl)c1.C=CC[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2.C11H10Cl2O2/c1-4-5-10(13(17)16(2)18-3)9-6-7-11(14)12(15)8-9;1-2-3-8(11(14)15)7-4-5-9(12)10(13)6-7/h4,6-8,10H,1,5H2,2-3H3;2,4-6,8H,1,3H2,(H,14,15)/t10-;8-/m11/s1
InChIKeyJYKFSCZXTAYRIS-HXIVXZATSA-N
MW533.28 g/mol
LogP7.41
Rot. Bonds9

About (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid

(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid (PubChem CID 159060521) has the molecular formula C24H25Cl4NO4 and a molecular weight of 533.28 g/mol. Its IUPAC name is (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid
PubChem CID159060521
Molecular FormulaC24H25Cl4NO4
Molecular Weight533.28 g/mol
Exact Mass531.05
IUPAC Name(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid
SMILESC=CC[C@@H](C(=O)N(C)OC)c1ccc(Cl)c(Cl)c1.C=CC[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO2.C11H10Cl2O2/c1-4-5-10(13(17)16(2)18-3)9-6-7-11(14)12(15)8-9;1-2-3-8(11(14)15)7-4-5-9(12)10(13)6-7/h4,6-8,10H,1,5H2,2-3H3;2,4-6,8H,1,3H2,(H,14,15)/t10-;8-/m11/s1
InChIKeyJYKFSCZXTAYRIS-HXIVXZATSA-N
XLogP7.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.28
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one
CID 59963621
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541
3-(3,4-dichlorophenyl)-N-methoxy-N-methyl-5-oxopentanamide
CID 57063992
(2R)-2-(3-methoxyphenyl)pent-4-enoic acid
CID 124706268
2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154054083
2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one
CID 22360403
methyl 2-(3,4-dichlorophenyl)-4-oxobutanoate
CID 59856539
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
2,3-bis(3,4-dichlorophenyl)propanoic acid
CID 131874584
3-(3,4-dichlorophenyl)-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 83955360
(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
CID 170896629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid?
The IUPAC name of (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid (CID 159060521) is (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid.
What is the SMILES notation for (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid?
The canonical SMILES for (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid is C=CC[C@@H](C(=O)N(C)OC)c1ccc(Cl)c(Cl)c1.C=CC[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid?
The InChIKey is JYKFSCZXTAYRIS-HXIVXZATSA-N. The full InChI is InChI=1S/C13H15Cl2NO2.C11H10Cl2O2/c1-4-5-10(13(17)16(2)18-3)9-6-7-11(14)12(15)8-9;1-2-3-8(11(14)15)7-4-5-9(12)10(13)6-7/h4,6-8,10H,1,5H2,2-3H3;2,4-6,8H,1,3H2,(H,14,15)/t10-;8-/m11/s1.
What are the key properties of (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid?
(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid has a molecular weight of 533.28 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid is sourced from PubChem (CID 159060521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).