4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid

C28H26O7 — CID 19930231

IUPAC4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cccc(C4CC(O)CCO4)c3)ccc2c(-c2ccco2)c1CO
InChIInChI=1S/C28H26O7/c29-15-24-23(28(31)32)13-19-12-21(6-7-22(19)27(24)25-5-2-9-33-25)35-16-17-3-1-4-18(11-17)26-14-20(30)8-10-34-26/h1-7,9,11-13,20,26,29-30H,8,10,14-16H2,(H,31,32)
InChIKeyQPEHMDXXHYNCAK-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.08
Rot. Bonds7

About 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid

4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid (PubChem CID 19930231) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
PubChem CID19930231
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Name4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(OCc3cccc(C4CC(O)CCO4)c3)ccc2c(-c2ccco2)c1CO
InChIInChI=1S/C28H26O7/c29-15-24-23(28(31)32)13-19-12-21(6-7-22(19)27(24)25-5-2-9-33-25)35-16-17-3-1-4-18(11-17)26-14-20(30)8-10-34-26/h1-7,9,11-13,20,26,29-30H,8,10,14-16H2,(H,31,32)
InChIKeyQPEHMDXXHYNCAK-UHFFFAOYSA-N
XLogP5.08
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid (CID 19930231) is 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid is O=C(O)c1cc2cc(OCc3cccc(C4CC(O)CCO4)c3)ccc2c(-c2ccco2)c1CO.
What is the InChIKey of 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
The InChIKey is QPEHMDXXHYNCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O7/c29-15-24-23(28(31)32)13-19-12-21(6-7-22(19)27(24)25-5-2-9-33-25)35-16-17-3-1-4-18(11-17)26-14-20(30)8-10-34-26/h1-7,9,11-13,20,26,29-30H,8,10,14-16H2,(H,31,32).
What are the key properties of 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid?
4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-3-(hydroxymethyl)-7-[[3-(4-hydroxyoxan-2-yl)phenyl]methoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 19930231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).