1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene

C26H18NO5S- — CID 154940983

IUPAC1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene
SMILESCOc1ccc(N(c2ccccc2C#Cc2ccc(C(=O)O)cc2)S(=O)[O-])c2ccccc12
InChIInChI=1S/C26H19NO5S/c1-32-25-17-16-24(21-7-3-4-8-22(21)25)27(33(30)31)23-9-5-2-6-19(23)13-10-18-11-14-20(15-12-18)26(28)29/h2-9,11-12,14-17H,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyCDTRZUOSYPTKJJ-UHFFFAOYSA-M
MW456.50 g/mol
LogP4.88
Rot. Bonds5

About 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene

1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene (PubChem CID 154940983) has the molecular formula C26H18NO5S- and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene.

Molecular Properties

Compound Name1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene
PubChem CID154940983
Molecular FormulaC26H18NO5S-
Molecular Weight456.50 g/mol
Exact Mass456.09
IUPAC Name1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene
SMILESCOc1ccc(N(c2ccccc2C#Cc2ccc(C(=O)O)cc2)S(=O)[O-])c2ccccc12
InChIInChI=1S/C26H19NO5S/c1-32-25-17-16-24(21-7-3-4-8-22(21)25)27(33(30)31)23-9-5-2-6-19(23)13-10-18-11-14-20(15-12-18)26(28)29/h2-9,11-12,14-17H,1H3,(H,28,29)(H,30,31)/p-1
InChIKeyCDTRZUOSYPTKJJ-UHFFFAOYSA-M
XLogP4.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene?
The IUPAC name of 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene (CID 154940983) is 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene.
What is the SMILES notation for 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene?
The canonical SMILES for 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene is COc1ccc(N(c2ccccc2C#Cc2ccc(C(=O)O)cc2)S(=O)[O-])c2ccccc12.
What is the InChIKey of 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene?
The InChIKey is CDTRZUOSYPTKJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19NO5S/c1-32-25-17-16-24(21-7-3-4-8-22(21)25)27(33(30)31)23-9-5-2-6-19(23)13-10-18-11-14-20(15-12-18)26(28)29/h2-9,11-12,14-17H,1H3,(H,28,29)(H,30,31)/p-1.
What are the key properties of 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene?
1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene has a molecular weight of 456.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene is sourced from PubChem (CID 154940983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).