methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate

C23H19Cl3N2O4 — CID 22624506

IUPACmethyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(OCc2c(Cl)cccc2Cl)c1)NC(=O)c1cccnc1Cl
InChIInChI=1S/C23H19Cl3N2O4/c1-31-23(30)20(28-22(29)16-7-4-10-27-21(16)26)12-14-5-2-6-15(11-14)32-13-17-18(24)8-3-9-19(17)25/h2-11,20H,12-13H2,1H3,(H,28,29)
InChIKeyITPJOBWQXMPQJE-UHFFFAOYSA-N
MW493.77 g/mol
LogP5.13
Rot. Bonds8

About methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate

methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate (PubChem CID 22624506) has the molecular formula C23H19Cl3N2O4 and a molecular weight of 493.77 g/mol. Its IUPAC name is methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
PubChem CID22624506
Molecular FormulaC23H19Cl3N2O4
Molecular Weight493.77 g/mol
Exact Mass492.04
IUPAC Namemethyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)C(Cc1cccc(OCc2c(Cl)cccc2Cl)c1)NC(=O)c1cccnc1Cl
InChIInChI=1S/C23H19Cl3N2O4/c1-31-23(30)20(28-22(29)16-7-4-10-27-21(16)26)12-14-5-2-6-15(11-14)32-13-17-18(24)8-3-9-19(17)25/h2-11,20H,12-13H2,1H3,(H,28,29)
InChIKeyITPJOBWQXMPQJE-UHFFFAOYSA-N
XLogP5.13
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.77
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22624503
methyl 2-[(2-chloropyridine-3-carbonyl)amino]pentanoate
CID 102561066
methyl (2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(4-methylphenyl)-2-sulfanylbenzoyl]amino]propanoate
CID 56991986
2-chloro-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 24903460
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
methyl (2S)-2-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]-3-phenylpropanoate
CID 32726912
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
2-chloro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 62722481
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
2-chloro-N-[3-(2-methoxyethoxy)phenyl]pyridine-3-carboxamide
CID 61041501
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate (CID 22624506) is methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate is COC(=O)C(Cc1cccc(OCc2c(Cl)cccc2Cl)c1)NC(=O)c1cccnc1Cl.
What is the InChIKey of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The InChIKey is ITPJOBWQXMPQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O4/c1-31-23(30)20(28-22(29)16-7-4-10-27-21(16)26)12-14-5-2-6-15(11-14)32-13-17-18(24)8-3-9-19(17)25/h2-11,20H,12-13H2,1H3,(H,28,29).
What are the key properties of methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate has a molecular weight of 493.77 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloropyridine-3-carbonyl)amino]-3-[3-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 22624506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).