2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid

C20H21ClN2O6 — CID 9316726

IUPAC2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C(C)=N\NC(=O)COc2ccc(Cl)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C20H21ClN2O6/c1-12-8-15(5-6-16(12)21)28-10-19(24)23-22-13(2)14-4-7-17(18(9-14)27-3)29-11-20(25)26/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b22-13-
InChIKeyHLHLNEIQIGQXCP-XKZIYDEJSA-N
MW420.85 g/mol
LogP3.04
Rot. Bonds9

About 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 9316726) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
PubChem CID9316726
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C(C)=N\NC(=O)COc2ccc(Cl)c(C)c2)ccc1OCC(=O)O
InChIInChI=1S/C20H21ClN2O6/c1-12-8-15(5-6-16(12)21)28-10-19(24)23-22-13(2)14-4-7-17(18(9-14)27-3)29-11-20(25)26/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b22-13-
InChIKeyHLHLNEIQIGQXCP-XKZIYDEJSA-N
XLogP3.04
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[(Z)-N-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9317091
2-(4-chloro-2-methylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 5050963
2-(4-chloro-3-methylphenoxy)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
CID 9316814
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-2-(4-chloro-3-methylphenoxy)acetamide
CID 6178293
2-(3-chlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 2853275
2-(2,4-dichlorophenoxy)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 1351524
2-[4-[(Z)-N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9016230
2-[4-[(Z)-N-[(3,5-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid
CID 9460657
2-[4-[(Z)-N-[(3,4-dimethoxybenzoyl)amino]-C-methylcarbonimidoyl]phenoxy]acetic acid
CID 9232127
2-(3,4-dimethylphenoxy)-N-(1-phenylethylideneamino)acetamide
CID 71950740
2-(2,4-dichlorophenoxy)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6015085
2-(2,4-dichlorophenoxy)-N-[1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 4121523

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid (CID 9316726) is 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C(C)=N\NC(=O)COc2ccc(Cl)c(C)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is HLHLNEIQIGQXCP-XKZIYDEJSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-12-8-15(5-6-16(12)21)28-10-19(24)23-22-13(2)14-4-7-17(18(9-14)27-3)29-11-20(25)26/h4-9H,10-11H2,1-3H3,(H,23,24)(H,25,26)/b22-13-.
What are the key properties of 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 420.85 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 9316726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).