4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid

C20H19Cl4NO6 — CID 175933797

IUPAC4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
SMILESO=C(O)C(CCNCCC(Oc1ccc(Cl)cc1Cl)C(=O)O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl4NO6/c21-11-1-3-15(13(23)9-11)30-17(19(26)27)5-7-25-8-6-18(20(28)29)31-16-4-2-12(22)10-14(16)24/h1-4,9-10,17-18,25H,5-8H2,(H,26,27)(H,28,29)
InChIKeyRNZWKRBHVZOFFU-UHFFFAOYSA-N
MW511.19 g/mol
LogP5.03
Rot. Bonds12

About 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid

4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid (PubChem CID 175933797) has the molecular formula C20H19Cl4NO6 and a molecular weight of 511.19 g/mol. Its IUPAC name is 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
PubChem CID175933797
Molecular FormulaC20H19Cl4NO6
Molecular Weight511.19 g/mol
Exact Mass509.00
IUPAC Name4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid
SMILESO=C(O)C(CCNCCC(Oc1ccc(Cl)cc1Cl)C(=O)O)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H19Cl4NO6/c21-11-1-3-15(13(23)9-11)30-17(19(26)27)5-7-25-8-6-18(20(28)29)31-16-4-2-12(22)10-14(16)24/h1-4,9-10,17-18,25H,5-8H2,(H,26,27)(H,28,29)
InChIKeyRNZWKRBHVZOFFU-UHFFFAOYSA-N
XLogP5.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.19
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-4-(2,4,5-trichlorophenoxy)butanoic acid
CID 57350820
4,6-dichloro-2-(2,4-dichlorophenoxy)hexanoic acid
CID 57323822
2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
CID 83037948
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
4,4,4-trichloro-2-(2,4-dichlorophenoxy)butanoate
CID 57371473
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
2-(2-chloro-4-ethylphenoxy)pentanoic acid
CID 54793091
2-(4-chloro-2-methylphenoxy)hexanoic acid
CID 23187169
2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
2-[2-chloro-4-(propylaminomethyl)phenoxy]butanoic acid
CID 64669712
(2S)-2-[4-(2,4-dichlorophenoxy)phenoxy]butanoic acid
CID 67627355

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid?
The IUPAC name of 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid (CID 175933797) is 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid.
What is the SMILES notation for 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid?
The canonical SMILES for 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid is O=C(O)C(CCNCCC(Oc1ccc(Cl)cc1Cl)C(=O)O)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid?
The InChIKey is RNZWKRBHVZOFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl4NO6/c21-11-1-3-15(13(23)9-11)30-17(19(26)27)5-7-25-8-6-18(20(28)29)31-16-4-2-12(22)10-14(16)24/h1-4,9-10,17-18,25H,5-8H2,(H,26,27)(H,28,29).
What are the key properties of 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid?
4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid has a molecular weight of 511.19 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-3-(2,4-dichlorophenoxy)propyl]amino]-2-(2,4-dichlorophenoxy)butanoic acid is sourced from PubChem (CID 175933797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).