1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide

C26H23NO5 — CID 57380654

IUPAC1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2ccccc2c1O)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H23NO5/c1-26(2,13-20-22(29)17-9-5-6-10-18(17)23(30)24(20)31)14-27-25(32)19-12-11-15-7-3-4-8-16(15)21(19)28/h3-12,28-29H,13-14H2,1-2H3,(H,27,32)
InChIKeyPDIMPOKSDCXGML-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.43
Rot. Bonds5

About 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide

1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide (PubChem CID 57380654) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
PubChem CID57380654
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide
SMILESCC(C)(CNC(=O)c1ccc2ccccc2c1O)CC1=C(O)c2ccccc2C(=O)C1=O
InChIInChI=1S/C26H23NO5/c1-26(2,13-20-22(29)17-9-5-6-10-18(17)23(30)24(20)31)14-27-25(32)19-12-11-15-7-3-4-8-16(15)21(19)28/h3-12,28-29H,13-14H2,1-2H3,(H,27,32)
InChIKeyPDIMPOKSDCXGML-UHFFFAOYSA-N
XLogP4.43
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The IUPAC name of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide (CID 57380654) is 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The canonical SMILES for 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide is CC(C)(CNC(=O)c1ccc2ccccc2c1O)CC1=C(O)c2ccccc2C(=O)C1=O.
What is the InChIKey of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
The InChIKey is PDIMPOKSDCXGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-26(2,13-20-22(29)17-9-5-6-10-18(17)23(30)24(20)31)14-27-25(32)19-12-11-15-7-3-4-8-16(15)21(19)28/h3-12,28-29H,13-14H2,1-2H3,(H,27,32).
What are the key properties of 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide?
1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]naphthalene-2-carboxamide is sourced from PubChem (CID 57380654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).