3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid

C16H14Cl3NO3 — CID 18803961

IUPAC3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3NO3/c17-10-2-4-12(5-3-10)23-7-1-6-20-15-13(16(21)22)8-11(18)9-14(15)19/h2-5,8-9,20H,1,6-7H2,(H,21,22)
InChIKeyWCRNMAMQCBKDHU-UHFFFAOYSA-N
MW374.65 g/mol
LogP5.23
Rot. Bonds7

About 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid

3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid (PubChem CID 18803961) has the molecular formula C16H14Cl3NO3 and a molecular weight of 374.65 g/mol. Its IUPAC name is 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
PubChem CID18803961
Molecular FormulaC16H14Cl3NO3
Molecular Weight374.65 g/mol
Exact Mass373.00
IUPAC Name3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid
SMILESO=C(O)c1cc(Cl)cc(Cl)c1NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl3NO3/c17-10-2-4-12(5-3-10)23-7-1-6-20-15-13(16(21)22)8-11(18)9-14(15)19/h2-5,8-9,20H,1,6-7H2,(H,21,22)
InChIKeyWCRNMAMQCBKDHU-UHFFFAOYSA-N
XLogP5.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 55.23
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-[4-(4-methylphenoxy)butylamino]benzoic acid
CID 18803972
2-[2-(4-bromophenoxy)ethylamino]-3,5-dichlorobenzoic acid
CID 18803945
3,5-dichloro-2-[4-(2-methylphenoxy)butylamino]benzoic acid
CID 18803970
3,5-dichloro-2-(3-methylbutylamino)benzoic acid
CID 18803925
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
2-[4-(3,5-dichlorophenoxy)butylamino]-3-methylbenzoic acid
CID 18803442
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
3-[2-(4-chlorophenoxy)ethylamino]benzoic acid
CID 82096042
2-chloro-4,6-difluoro-N-(3-phenoxypropyl)aniline
CID 83088365
5-(3-aminopropoxy)-2-chlorobenzoic acid
CID 106500800
methyl 2-[4-(4-chlorophenoxy)butylamino]-3-methylbenzoate
CID 18803509

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid (CID 18803961) is 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid is O=C(O)c1cc(Cl)cc(Cl)c1NCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid?
The InChIKey is WCRNMAMQCBKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3NO3/c17-10-2-4-12(5-3-10)23-7-1-6-20-15-13(16(21)22)8-11(18)9-14(15)19/h2-5,8-9,20H,1,6-7H2,(H,21,22).
What are the key properties of 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid?
3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid has a molecular weight of 374.65 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[3-(4-chlorophenoxy)propylamino]benzoic acid is sourced from PubChem (CID 18803961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).