2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid

C17H16Cl3NO3 — CID 70566809

IUPAC2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid
SMILESCCN(c1cc(Cl)c(Cl)cc1Cl)C(C(=O)O)c1ccccc1OC
InChIInChI=1S/C17H16Cl3NO3/c1-3-21(14-9-12(19)11(18)8-13(14)20)16(17(22)23)10-6-4-5-7-15(10)24-2/h4-9,16H,3H2,1-2H3,(H,22,23)
InChIKeyJGJIRDAJILNURF-UHFFFAOYSA-N
MW388.68 g/mol
LogP5.31
Rot. Bonds6

About 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid

2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid (PubChem CID 70566809) has the molecular formula C17H16Cl3NO3 and a molecular weight of 388.68 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid
PubChem CID70566809
Molecular FormulaC17H16Cl3NO3
Molecular Weight388.68 g/mol
Exact Mass387.02
IUPAC Name2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid
SMILESCCN(c1cc(Cl)c(Cl)cc1Cl)C(C(=O)O)c1ccccc1OC
InChIInChI=1S/C17H16Cl3NO3/c1-3-21(14-9-12(19)11(18)8-13(14)20)16(17(22)23)10-6-4-5-7-15(10)24-2/h4-9,16H,3H2,1-2H3,(H,22,23)
InChIKeyJGJIRDAJILNURF-UHFFFAOYSA-N
XLogP5.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(ethyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 84751344
2-[ethyl(formyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 63688327
2-[acetyl(methyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 63701934
2-[butyl(methyl)amino]-2-(2-methoxyphenyl)acetic acid
CID 84746496
2-[amino-(2-methoxyphenyl)methyl]butanoic acid
CID 116945129
2-[acetyl(ethyl)amino]-2-(2-chlorophenyl)acetic acid
CID 63702725
2-(N-ethylanilino)-2-(2-fluorophenyl)acetic acid
CID 84746440
3,4-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 17458646
3-(2-methoxy-N-propan-2-ylanilino)propanoic acid
CID 82318620
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
2-[butyl(ethyl)amino]-2-(2,3-dimethoxyphenyl)acetic acid
CID 84747604
N-ethyl-N-(2-methoxyphenyl)benzamide
CID 138322543

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid?
The IUPAC name of 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid (CID 70566809) is 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid.
What is the SMILES notation for 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid?
The canonical SMILES for 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid is CCN(c1cc(Cl)c(Cl)cc1Cl)C(C(=O)O)c1ccccc1OC.
What is the InChIKey of 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid?
The InChIKey is JGJIRDAJILNURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3NO3/c1-3-21(14-9-12(19)11(18)8-13(14)20)16(17(22)23)10-6-4-5-7-15(10)24-2/h4-9,16H,3H2,1-2H3,(H,22,23).
What are the key properties of 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid?
2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid has a molecular weight of 388.68 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-2-(2,4,5-trichloro-N-ethylanilino)acetic acid is sourced from PubChem (CID 70566809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).