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

C18H19Cl2NO3 — CID 18803972

IUPAC3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccc(OCCCCNc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C18H19Cl2NO3/c1-12-4-6-14(7-5-12)24-9-3-2-8-21-17-15(18(22)23)10-13(19)11-16(17)20/h4-7,10-11,21H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyOZLMRDVLRCPIGN-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.27
Rot. Bonds8

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

3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid (PubChem CID 18803972) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
PubChem CID18803972
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Name3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid
SMILESCc1ccc(OCCCCNc2c(Cl)cc(Cl)cc2C(=O)O)cc1
InChIInChI=1S/C18H19Cl2NO3/c1-12-4-6-14(7-5-12)24-9-3-2-8-21-17-15(18(22)23)10-13(19)11-16(17)20/h4-7,10-11,21H,2-3,8-9H2,1H3,(H,22,23)
InChIKeyOZLMRDVLRCPIGN-UHFFFAOYSA-N
XLogP5.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenoxy)butylamino]benzoic acid
CID 18803973
3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
CID 18803961
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
3-methyl-2-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803430
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
3,5-dichloro-2-[[2-(4-methylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 3288762
methyl 3-bromo-5-methyl-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18802854
3-bromo-5-chloro-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20993634
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
2-[4-(4-tert-butylphenoxy)butylamino]-5-methylbenzoic acid
CID 18802536

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid (CID 18803972) is 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid is Cc1ccc(OCCCCNc2c(Cl)cc(Cl)cc2C(=O)O)cc1.
What is the InChIKey of 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid?
The InChIKey is OZLMRDVLRCPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-12-4-6-14(7-5-12)24-9-3-2-8-21-17-15(18(22)23)10-13(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-methylphenoxy)butylamino]benzoic acid?
3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid has a molecular weight of 368.26 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[4-(4-methylphenoxy)butylamino]benzoic acid is sourced from PubChem (CID 18803972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).