4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid

C23H21Cl2NO3 — CID 14882883

IUPAC4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21Cl2NO3/c24-19-6-2-17(3-7-19)16-26(21-10-8-20(25)9-11-21)14-1-15-29-22-12-4-18(5-13-22)23(27)28/h2-13H,1,14-16H2,(H,27,28)
InChIKeyUINVMIGLDDGXMM-UHFFFAOYSA-N
MW430.33 g/mol
LogP6.17
Rot. Bonds9

About 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid

4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid (PubChem CID 14882883) has the molecular formula C23H21Cl2NO3 and a molecular weight of 430.33 g/mol. Its IUPAC name is 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
PubChem CID14882883
Molecular FormulaC23H21Cl2NO3
Molecular Weight430.33 g/mol
Exact Mass429.09
IUPAC Name4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H21Cl2NO3/c24-19-6-2-17(3-7-19)16-26(21-10-8-20(25)9-11-21)14-1-15-29-22-12-4-18(5-13-22)23(27)28/h2-13H,1,14-16H2,(H,27,28)
InChIKeyUINVMIGLDDGXMM-UHFFFAOYSA-N
XLogP6.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.33
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
CID 58678501
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769
4-[3-[N-(1,3-benzodioxole-5-carbonyl)-4-chloroanilino]propoxy]benzoic acid
CID 14882837
4-[2-(4-chlorophenyl)sulfanylethoxy]benzoic acid
CID 20992125
3-[N-[(4-chlorophenyl)methyl]-4-methoxyanilino]propanamide
CID 24561175
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
2,2-bis[4-[bis[(4-chlorophenyl)methyl]amino]phenyl]propanoic acid
CID 19868057
4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
CID 66812492
2-[N-[(4-chlorophenyl)methyl]-4-methoxyanilino]ethanol
CID 138519660
4-(3-hydroxypropoxy)benzoic acid
CID 13423286

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid (CID 14882883) is 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN(Cc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid?
The InChIKey is UINVMIGLDDGXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO3/c24-19-6-2-17(3-7-19)16-26(21-10-8-20(25)9-11-21)14-1-15-29-22-12-4-18(5-13-22)23(27)28/h2-13H,1,14-16H2,(H,27,28).
What are the key properties of 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid?
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid has a molecular weight of 430.33 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid is sourced from PubChem (CID 14882883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).