methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate

C22H22Cl2N2O4 — CID 70123210

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate
SMILESCOC(=O)[C@H](CC=CC(=O)Nc1c(C)cccc1C)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H22Cl2N2O4/c1-13-7-4-8-14(2)20(13)26-18(27)12-6-11-17(22(29)30-3)25-21(28)19-15(23)9-5-10-16(19)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyOZYJJZFYWOWYBI-KRWDZBQOSA-N
MW449.33 g/mol
LogP4.47
Rot. Bonds7

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate (PubChem CID 70123210) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate
PubChem CID70123210
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate
SMILESCOC(=O)[C@H](CC=CC(=O)Nc1c(C)cccc1C)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H22Cl2N2O4/c1-13-7-4-8-14(2)20(13)26-18(27)12-6-11-17(22(29)30-3)25-21(28)19-15(23)9-5-10-16(19)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyOZYJJZFYWOWYBI-KRWDZBQOSA-N
XLogP4.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate (CID 70123210) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate is COC(=O)[C@H](CC=CC(=O)Nc1c(C)cccc1C)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate?
The InChIKey is OZYJJZFYWOWYBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-13-7-4-8-14(2)20(13)26-18(27)12-6-11-17(22(29)30-3)25-21(28)19-15(23)9-5-10-16(19)24/h4-10,12,17H,11H2,1-3H3,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate has a molecular weight of 449.33 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate is sourced from PubChem (CID 70123210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).