4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid

C20H17Cl2NO5 — CID 44570826

IUPAC4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)c(Cl)c1Cl
InChIInChI=1S/C20H17Cl2NO5/c1-3-11(2)19(25)14-8-9-15(18(22)17(14)21)28-10-16(24)23-13-6-4-12(5-7-13)20(26)27/h4-9H,2-3,10H2,1H3,(H,23,24)(H,26,27)
InChIKeyZQAWAWDGSTVVSS-UHFFFAOYSA-N
MW422.26 g/mol
LogP4.86
Rot. Bonds8

About 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid

4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid (PubChem CID 44570826) has the molecular formula C20H17Cl2NO5 and a molecular weight of 422.26 g/mol. Its IUPAC name is 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
PubChem CID44570826
Molecular FormulaC20H17Cl2NO5
Molecular Weight422.26 g/mol
Exact Mass421.05
IUPAC Name4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)c(Cl)c1Cl
InChIInChI=1S/C20H17Cl2NO5/c1-3-11(2)19(25)14-8-9-15(18(22)17(14)21)28-10-16(24)23-13-6-4-12(5-7-13)20(26)27/h4-9H,2-3,10H2,1H3,(H,23,24)(H,26,27)
InChIKeyZQAWAWDGSTVVSS-UHFFFAOYSA-N
XLogP4.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 54.86
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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Related Compounds

N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 44570866
(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 44571045
2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 138688678
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
4-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 19172685
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
4-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 45397187
4-[[2-(2-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 19165036
2-(2,4-dichloro-3-methylphenoxy)-N-phenylacetamide
CID 15917895
N-(4-acetylphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1047129
4-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]benzoic acid
CID 99989606

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid (CID 44570826) is 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid is C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)O)cc2)c(Cl)c1Cl.
What is the InChIKey of 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid?
The InChIKey is ZQAWAWDGSTVVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO5/c1-3-11(2)19(25)14-8-9-15(18(22)17(14)21)28-10-16(24)23-13-6-4-12(5-7-13)20(26)27/h4-9H,2-3,10H2,1H3,(H,23,24)(H,26,27).
What are the key properties of 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid?
4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid has a molecular weight of 422.26 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid is sourced from PubChem (CID 44570826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).