3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid

C18H19Cl2NO4 — CID 18803973

IUPAC3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid
SMILESCOc1ccc(OCCCCNc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C18H19Cl2NO4/c1-24-13-4-6-14(7-5-13)25-9-3-2-8-21-17-15(18(22)23)10-12(19)11-16(17)20/h4-7,10-11,21H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyOIQLGHIYRIIVKO-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.97
Rot. Bonds9

About 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid

3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid (PubChem CID 18803973) has the molecular formula C18H19Cl2NO4 and a molecular weight of 384.26 g/mol. Its IUPAC name is 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid
PubChem CID18803973
Molecular FormulaC18H19Cl2NO4
Molecular Weight384.26 g/mol
Exact Mass383.07
IUPAC Name3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid
SMILESCOc1ccc(OCCCCNc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C18H19Cl2NO4/c1-24-13-4-6-14(7-5-13)25-9-3-2-8-21-17-15(18(22)23)10-12(19)11-16(17)20/h4-7,10-11,21H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyOIQLGHIYRIIVKO-UHFFFAOYSA-N
XLogP4.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
CID 18803961
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid (CID 18803973) is 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid is COc1ccc(OCCCCNc2c(Cl)cc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid?
The InChIKey is OIQLGHIYRIIVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO4/c1-24-13-4-6-14(7-5-13)25-9-3-2-8-21-17-15(18(22)23)10-12(19)11-16(17)20/h4-7,10-11,21H,2-3,8-9H2,1H3,(H,22,23).
What are the key properties of 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid?
3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid has a molecular weight of 384.26 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[4-(4-methoxyphenoxy)butylamino]benzoic acid is sourced from PubChem (CID 18803973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).