2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol

C28H26O5 — CID 90803129

IUPAC2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol
SMILESCCc1c(C#Cc2c(C(C)(C)OC)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O
InChIInChI=1S/C28H26O5/c1-5-16-21(25(30)18-11-7-6-10-17(18)24(16)29)14-15-22-23(28(2,3)33-4)27(32)20-13-9-8-12-19(20)26(22)31/h6-13,29-32H,5H2,1-4H3
InChIKeyGFAFNGAKTXRBNH-UHFFFAOYSA-N
MW442.51 g/mol
LogP5.66
Rot. Bonds3

About 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol

2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol (PubChem CID 90803129) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol.

Molecular Properties

Compound Name2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol
PubChem CID90803129
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol
SMILESCCc1c(C#Cc2c(C(C)(C)OC)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O
InChIInChI=1S/C28H26O5/c1-5-16-21(25(30)18-11-7-6-10-17(18)24(16)29)14-15-22-23(28(2,3)33-4)27(32)20-13-9-8-12-19(20)26(22)31/h6-13,29-32H,5H2,1-4H3
InChIKeyGFAFNGAKTXRBNH-UHFFFAOYSA-N
XLogP5.66
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol?
The IUPAC name of 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol (CID 90803129) is 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol.
What is the SMILES notation for 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol?
The canonical SMILES for 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol is CCc1c(C#Cc2c(C(C)(C)OC)c(O)c3ccccc3c2O)c(O)c2ccccc2c1O.
What is the InChIKey of 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol?
The InChIKey is GFAFNGAKTXRBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c1-5-16-21(25(30)18-11-7-6-10-17(18)24(16)29)14-15-22-23(28(2,3)33-4)27(32)20-13-9-8-12-19(20)26(22)31/h6-13,29-32H,5H2,1-4H3.
What are the key properties of 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol?
2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol has a molecular weight of 442.51 g/mol, XLogP of 5.66, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1,4-dihydroxy-3-(2-methoxypropan-2-yl)naphthalen-2-yl]ethynyl]-3-ethylnaphthalene-1,4-diol is sourced from PubChem (CID 90803129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).