2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid

C22H30Cl2N2O5 — CID 142133043

IUPAC2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOCCN(CC(=O)NC/C=C\C(Cl)=C/CCl)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H30Cl2N2O5/c1-22(2,21(28)29)31-19-8-6-17(7-9-19)15-26(13-14-30-3)16-20(27)25-12-4-5-18(24)10-11-23/h4-10H,11-16H2,1-3H3,(H,25,27)(H,28,29)/b5-4-,18-10+
InChIKeyYYKFQSTZMYQYMF-SSAWSCCNSA-N
MW473.40 g/mol
LogP3.41
Rot. Bonds14

About 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 142133043) has the molecular formula C22H30Cl2N2O5 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID142133043
Molecular FormulaC22H30Cl2N2O5
Molecular Weight473.40 g/mol
Exact Mass472.15
IUPAC Name2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCOCCN(CC(=O)NC/C=C\C(Cl)=C/CCl)Cc1ccc(OC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H30Cl2N2O5/c1-22(2,21(28)29)31-19-8-6-17(7-9-19)15-26(13-14-30-3)16-20(27)25-12-4-5-18(24)10-11-23/h4-10H,11-16H2,1-3H3,(H,25,27)(H,28,29)/b5-4-,18-10+
InChIKeyYYKFQSTZMYQYMF-SSAWSCCNSA-N
XLogP3.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22708282
tert-butyl 2-[4-[[2-methoxyethyl(2-oxoethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 142133055
tert-butyl 2-[4-[[2-methoxyethyl-[2-oxo-2-[4-propan-2-yl-2-(trifluoromethyl)anilino]ethyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 22708262
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
2-[4-[[benzyl-[2-(2,4-dimethylanilino)-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 46890332
2-[bis(2-methoxyethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 33483504
2-[benzyl(2-methoxyethyl)amino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17415318
2-[(4-aminophenyl)methyl-propylamino]-N-(2-methoxyethyl)acetamide
CID 61487336
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
tert-butyl 2-[4-[[2-methoxyethyl-[2-[4-naphthalen-1-yloxy-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 22708265
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetamide
CID 56815802
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]-N,N-dimethylacetamide
CID 60504028

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid (CID 142133043) is 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid is COCCN(CC(=O)NC/C=C\C(Cl)=C/CCl)Cc1ccc(OC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is YYKFQSTZMYQYMF-SSAWSCCNSA-N. The full InChI is InChI=1S/C22H30Cl2N2O5/c1-22(2,21(28)29)31-19-8-6-17(7-9-19)15-26(13-14-30-3)16-20(27)25-12-4-5-18(24)10-11-23/h4-10H,11-16H2,1-3H3,(H,25,27)(H,28,29)/b5-4-,18-10+.
What are the key properties of 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 473.40 g/mol, XLogP of 3.41, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[[(2Z,4E)-4,6-dichlorohexa-2,4-dienyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142133043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).