4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid

C18H17ClN2O4 — CID 136506476

IUPAC4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cc(Cl)cc(/N=N/c2ccc(OC)cc2)c1O)C(=O)O
InChIInChI=1S/C18H17ClN2O4/c1-11(18(23)24)3-4-12-9-13(19)10-16(17(12)22)21-20-14-5-7-15(25-2)8-6-14/h5-10,22H,1,3-4H2,2H3,(H,23,24)/b21-20+
InChIKeyORZBWLKFWKROPX-QZQOTICOSA-N
MW360.80 g/mol
LogP5.04
Rot. Bonds7

About 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid

4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid (PubChem CID 136506476) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid
PubChem CID136506476
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid
SMILESC=C(CCc1cc(Cl)cc(/N=N/c2ccc(OC)cc2)c1O)C(=O)O
InChIInChI=1S/C18H17ClN2O4/c1-11(18(23)24)3-4-12-9-13(19)10-16(17(12)22)21-20-14-5-7-15(25-2)8-6-14/h5-10,22H,1,3-4H2,2H3,(H,23,24)/b21-20+
InChIKeyORZBWLKFWKROPX-QZQOTICOSA-N
XLogP5.04
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.80
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
The IUPAC name of 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid (CID 136506476) is 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid.
What is the SMILES notation for 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
The canonical SMILES for 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid is C=C(CCc1cc(Cl)cc(/N=N/c2ccc(OC)cc2)c1O)C(=O)O.
What is the InChIKey of 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
The InChIKey is ORZBWLKFWKROPX-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-11(18(23)24)3-4-12-9-13(19)10-16(17(12)22)21-20-14-5-7-15(25-2)8-6-14/h5-10,22H,1,3-4H2,2H3,(H,23,24)/b21-20+.
What are the key properties of 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid?
4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid has a molecular weight of 360.80 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-hydroxy-3-[(4-methoxyphenyl)diazenyl]phenyl]-2-methylidenebutanoic acid is sourced from PubChem (CID 136506476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).