(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate

C25H23NO4 — CID 56654751

IUPAC(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate
SMILESCc1coc2c1c(OC(=O)c1cccnc1)c(O)c1c3c(ccc12)C(C)(C)CCC3
InChIInChI=1S/C25H23NO4/c1-14-13-29-22-17-8-9-18-16(7-4-10-25(18,2)3)20(17)21(27)23(19(14)22)30-24(28)15-6-5-11-26-12-15/h5-6,8-9,11-13,27H,4,7,10H2,1-3H3
InChIKeyGOMWPJUKOSEDMG-UHFFFAOYSA-N
MW401.46 g/mol
LogP5.83
Rot. Bonds2

About (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate

(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate (PubChem CID 56654751) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate
PubChem CID56654751
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate
SMILESCc1coc2c1c(OC(=O)c1cccnc1)c(O)c1c3c(ccc12)C(C)(C)CCC3
InChIInChI=1S/C25H23NO4/c1-14-13-29-22-17-8-9-18-16(7-4-10-25(18,2)3)20(17)21(27)23(19(14)22)30-24(28)15-6-5-11-26-12-15/h5-6,8-9,11-13,27H,4,7,10H2,1-3H3
InChIKeyGOMWPJUKOSEDMG-UHFFFAOYSA-N
XLogP5.83
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate?
The IUPAC name of (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate (CID 56654751) is (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate.
What is the SMILES notation for (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate?
The canonical SMILES for (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate is Cc1coc2c1c(OC(=O)c1cccnc1)c(O)c1c3c(ccc12)C(C)(C)CCC3.
What is the InChIKey of (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate?
The InChIKey is GOMWPJUKOSEDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-14-13-29-22-17-8-9-18-16(7-4-10-25(18,2)3)20(17)21(27)23(19(14)22)30-24(28)15-6-5-11-26-12-15/h5-6,8-9,11-13,27H,4,7,10H2,1-3H3.
What are the key properties of (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate?
(10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-11-yl) pyridine-3-carboxylate is sourced from PubChem (CID 56654751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).