4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid

C19H18N2O3S — CID 135406057

IUPAC4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid
SMILESCc1cc(/N=N/c2c(O)ccc3ccccc23)c(CCCC(=O)O)s1
InChIInChI=1S/C19H18N2O3S/c1-12-11-15(17(25-12)7-4-8-18(23)24)20-21-19-14-6-3-2-5-13(14)9-10-16(19)22/h2-3,5-6,9-11,22H,4,7-8H2,1H3,(H,23,24)/b21-20+
InChIKeySHIKYAPGKPJJLP-QZQOTICOSA-N
MW354.43 g/mol
LogP5.74
Rot. Bonds6

About 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid

4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid (PubChem CID 135406057) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid
PubChem CID135406057
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid
SMILESCc1cc(/N=N/c2c(O)ccc3ccccc23)c(CCCC(=O)O)s1
InChIInChI=1S/C19H18N2O3S/c1-12-11-15(17(25-12)7-4-8-18(23)24)20-21-19-14-6-3-2-5-13(14)9-10-16(19)22/h2-3,5-6,9-11,22H,4,7-8H2,1H3,(H,23,24)/b21-20+
InChIKeySHIKYAPGKPJJLP-QZQOTICOSA-N
XLogP5.74
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid?
The IUPAC name of 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid (CID 135406057) is 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid is Cc1cc(/N=N/c2c(O)ccc3ccccc23)c(CCCC(=O)O)s1.
What is the InChIKey of 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid?
The InChIKey is SHIKYAPGKPJJLP-QZQOTICOSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-12-11-15(17(25-12)7-4-8-18(23)24)20-21-19-14-6-3-2-5-13(14)9-10-16(19)22/h2-3,5-6,9-11,22H,4,7-8H2,1H3,(H,23,24)/b21-20+.
What are the key properties of 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid?
4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid has a molecular weight of 354.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylthiophen-2-yl]butanoic acid is sourced from PubChem (CID 135406057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).