2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid

C22H21Cl2NO7 — CID 44570869

IUPAC2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C22H21Cl2NO7/c1-5-11(2)21(27)12-6-7-15(20(24)19(12)23)32-10-18(26)25-14-9-17(31-4)16(30-3)8-13(14)22(28)29/h6-9H,2,5,10H2,1,3-4H3,(H,25,26)(H,28,29)
InChIKeyNCYWPXMVSBCUTJ-UHFFFAOYSA-N
MW482.32 g/mol
LogP4.88
Rot. Bonds10

About 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid

2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 44570869) has the molecular formula C22H21Cl2NO7 and a molecular weight of 482.32 g/mol. Its IUPAC name is 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID44570869
Molecular FormulaC22H21Cl2NO7
Molecular Weight482.32 g/mol
Exact Mass481.07
IUPAC Name2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid
SMILESC=C(CC)C(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c(Cl)c1Cl
InChIInChI=1S/C22H21Cl2NO7/c1-5-11(2)21(27)12-6-7-15(20(24)19(12)23)32-10-18(26)25-14-9-17(31-4)16(30-3)8-13(14)22(28)29/h6-9H,2,5,10H2,1,3-4H3,(H,25,26)(H,28,29)
InChIKeyNCYWPXMVSBCUTJ-UHFFFAOYSA-N
XLogP4.88
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]benzoic acid
CID 44570826
N-(4-cyanophenyl)-2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide
CID 44570866
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 1342326
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
(2E)-2-[2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 44571045
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937657
2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4,5-dimethoxybenzamide
CID 122188012
2-[2-[2-[2-[2-[2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoyloxy]propanoic acid
CID 155158207
(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-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 155159252
2,3-dihydroxypropyl 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetate
CID 11559860

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid (CID 44570869) is 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid is C=C(CC)C(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)O)c(Cl)c1Cl.
What is the InChIKey of 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is NCYWPXMVSBCUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2NO7/c1-5-11(2)21(27)12-6-7-15(20(24)19(12)23)32-10-18(26)25-14-9-17(31-4)16(30-3)8-13(14)22(28)29/h6-9H,2,5,10H2,1,3-4H3,(H,25,26)(H,28,29).
What are the key properties of 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid?
2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 482.32 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 44570869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).