5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid

C30H27ClF2N2O6 — CID 175364280

IUPAC5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCCc2ccc(Cl)cc2)ccc1O.O=C(O)c1cc(NCCc2ccc(F)c(F)c2)ccc1O
InChIInChI=1S/C15H14ClNO3.C15H13F2NO3/c16-11-3-1-10(2-4-11)7-8-17-12-5-6-14(18)13(9-12)15(19)20;16-12-3-1-9(7-13(12)17)5-6-18-10-2-4-14(19)11(8-10)15(20)21/h1-6,9,17-18H,7-8H2,(H,19,20);1-4,7-8,18-19H,5-6H2,(H,20,21)
InChIKeyWXSAUJFFUKOBPT-UHFFFAOYSA-N
MW585.00 g/mol
LogP6.42
Rot. Bonds10

About 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid

5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid (PubChem CID 175364280) has the molecular formula C30H27ClF2N2O6 and a molecular weight of 585.00 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
PubChem CID175364280
Molecular FormulaC30H27ClF2N2O6
Molecular Weight585.00 g/mol
Exact Mass584.15
IUPAC Name5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCCc2ccc(Cl)cc2)ccc1O.O=C(O)c1cc(NCCc2ccc(F)c(F)c2)ccc1O
InChIInChI=1S/C15H14ClNO3.C15H13F2NO3/c16-11-3-1-10(2-4-11)7-8-17-12-5-6-14(18)13(9-12)15(19)20;16-12-3-1-9(7-13(12)17)5-6-18-10-2-4-14(19)11(8-10)15(20)21/h1-6,9,17-18H,7-8H2,(H,19,20);1-4,7-8,18-19H,5-6H2,(H,20,21)
InChIKeyWXSAUJFFUKOBPT-UHFFFAOYSA-N
XLogP6.42
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-chlorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 142689339
5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
CID 23650049
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689385
3-[2-(4-chlorophenyl)ethylamino]benzoic acid
CID 82538719
4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorophenol
CID 107685294
5-chloro-N-[(3,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 60739890
5-[2-(4-chlorophenyl)ethylamino]-N-(3,4-difluorophenyl)pyridine-3-carboxamide
CID 109237881
5-[[3,4-difluoro-2,5,6-tris(phosphanyl)phenyl]methylamino]-2-hydroxybenzoic acid
CID 142891106
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid (CID 175364280) is 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid is O=C(O)c1cc(NCCc2ccc(Cl)cc2)ccc1O.O=C(O)c1cc(NCCc2ccc(F)c(F)c2)ccc1O.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid?
The InChIKey is WXSAUJFFUKOBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3.C15H13F2NO3/c16-11-3-1-10(2-4-11)7-8-17-12-5-6-14(18)13(9-12)15(19)20;16-12-3-1-9(7-13(12)17)5-6-18-10-2-4-14(19)11(8-10)15(20)21/h1-6,9,17-18H,7-8H2,(H,19,20);1-4,7-8,18-19H,5-6H2,(H,20,21).
What are the key properties of 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid?
5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid has a molecular weight of 585.00 g/mol, XLogP of 6.42, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 175364280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).