2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid

C15H14ClNO4 — CID 65057701

IUPAC2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(O)cc1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4/c16-11-2-4-12(5-3-11)17(9-15(20)21)8-10-1-6-13(18)7-14(10)19/h1-7,18-19H,8-9H2,(H,20,21)
InChIKeyMPWSZIMEOZSJPE-UHFFFAOYSA-N
MW307.73 g/mol
LogP2.84
Rot. Bonds5

About 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid

2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid (PubChem CID 65057701) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid
PubChem CID65057701
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(O)cc1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO4/c16-11-2-4-12(5-3-11)17(9-15(20)21)8-10-1-6-13(18)7-14(10)19/h1-7,18-19H,8-9H2,(H,20,21)
InChIKeyMPWSZIMEOZSJPE-UHFFFAOYSA-N
XLogP2.84
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-N-[(5-fluoro-2-hydroxyphenyl)methyl]anilino]acetic acid
CID 107701771
2-[4-chloro-N-[(4-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 79428121
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
2-(N-(2-amino-2-oxoethyl)-4-chloroanilino)acetic acid
CID 60834959
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633
2-[4-chloro-N-(pyridin-2-ylmethyl)anilino]acetic acid
CID 54925675
2-[4-chloro-N-[(5-methylfuran-2-yl)methyl]anilino]acetic acid
CID 60833533
2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
CID 104573758
2-[4-chloro-N-[(3-methoxyphenyl)methyl]anilino]acetic acid
CID 39436802
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
2-[4-chloro-N-[(5-methyl-2-pyridinyl)methyl]anilino]acetic acid
CID 81319844

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid (CID 65057701) is 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid is O=C(O)CN(Cc1ccc(O)cc1O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid?
The InChIKey is MPWSZIMEOZSJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c16-11-2-4-12(5-3-11)17(9-15(20)21)8-10-1-6-13(18)7-14(10)19/h1-7,18-19H,8-9H2,(H,20,21).
What are the key properties of 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid?
2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid has a molecular weight of 307.73 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 65057701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).