4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid

C24H21ClN2O4 — CID 58678501

IUPAC4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN(Cc2ccc(Cl)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H21ClN2O4/c25-19-10-6-17(7-11-19)16-27(24-26-21-4-1-2-5-22(21)31-24)14-3-15-30-20-12-8-18(9-13-20)23(28)29/h1-2,4-13H,3,14-16H2,(H,28,29)
InChIKeyACRSUKHOHQRANR-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.66
Rot. Bonds9

About 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid

4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid (PubChem CID 58678501) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
PubChem CID58678501
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCN(Cc2ccc(Cl)cc2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H21ClN2O4/c25-19-10-6-17(7-11-19)16-27(24-26-21-4-1-2-5-22(21)31-24)14-3-15-30-20-12-8-18(9-13-20)23(28)29/h1-2,4-13H,3,14-16H2,(H,28,29)
InChIKeyACRSUKHOHQRANR-UHFFFAOYSA-N
XLogP5.66
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propoxy]benzoic acid
CID 11612434
4-[[1,3-benzoxazol-2-yl-[2-(4-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 164613167
2-[4-[[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055016
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883
3-[4-[2-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]ethyl]phenoxy]-3-methylbutan-2-one
CID 21055031
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
3-[2-[3-[1,3-benzoxazol-2-yl-[2-(4-chlorophenoxy)ethyl]amino]propyl]phenoxy]-3-methylbutan-2-one
CID 21055028
(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
CID 154974932
2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
CID 21055013
3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
CID 58678518
sodium 2-[3-[[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23665514

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid (CID 58678501) is 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid is O=C(O)c1ccc(OCCCN(Cc2ccc(Cl)cc2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid?
The InChIKey is ACRSUKHOHQRANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-19-10-6-17(7-11-19)16-27(24-26-21-4-1-2-5-22(21)31-24)14-3-15-30-20-12-8-18(9-13-20)23(28)29/h1-2,4-13H,3,14-16H2,(H,28,29).
What are the key properties of 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid?
4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid has a molecular weight of 436.90 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1,3-benzoxazol-2-yl-[(4-chlorophenyl)methyl]amino]propoxy]benzoic acid is sourced from PubChem (CID 58678501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).