4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione

C22H16N2O4 — CID 155561698

IUPAC4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Nc1ccccn1)c1ccccc1O
InChIInChI=1S/C22H16N2O4/c25-16-10-4-3-9-15(16)19(24-17-11-5-6-12-23-17)18-20(26)13-7-1-2-8-14(13)21(27)22(18)28/h1-12,19,25-26H,(H,23,24)
InChIKeyIOVDHFMZSIRPEZ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.68
Rot. Bonds4

About 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione

4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione (PubChem CID 155561698) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione
PubChem CID155561698
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C(O)=C1C(Nc1ccccn1)c1ccccc1O
InChIInChI=1S/C22H16N2O4/c25-16-10-4-3-9-15(16)19(24-17-11-5-6-12-23-17)18-20(26)13-7-1-2-8-14(13)21(27)22(18)28/h1-12,19,25-26H,(H,23,24)
InChIKeyIOVDHFMZSIRPEZ-UHFFFAOYSA-N
XLogP3.68
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione (CID 155561698) is 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione is O=C1C(=O)c2ccccc2C(O)=C1C(Nc1ccccn1)c1ccccc1O.
What is the InChIKey of 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione?
The InChIKey is IOVDHFMZSIRPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-16-10-4-3-9-15(16)19(24-17-11-5-6-12-23-17)18-20(26)13-7-1-2-8-14(13)21(27)22(18)28/h1-12,19,25-26H,(H,23,24).
What are the key properties of 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione?
4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione has a molecular weight of 372.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-hydroxyphenyl)-(pyridin-2-ylamino)methyl]naphthalene-1,2-dione is sourced from PubChem (CID 155561698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).