(1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol

C18H10Cl2O2 — CID 102183256

IUPAC(1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol
SMILESC#C[C@]1(O)C(Cl)=C(Cl)[C@@](O)(C#C)c2cc3ccccc3cc21
InChIInChI=1S/C18H10Cl2O2/c1-3-17(21)13-9-11-7-5-6-8-12(11)10-14(13)18(22,4-2)16(20)15(17)19/h1-2,5-10,21-22H/t17-,18-/m1/s1
InChIKeyWFJHGULIQODROV-QZTJIDSGSA-N
MW329.18 g/mol
LogP3.18
Rot. Bonds

About (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol

(1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol (PubChem CID 102183256) has the molecular formula C18H10Cl2O2 and a molecular weight of 329.18 g/mol. Its IUPAC name is (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol.

Molecular Properties

Compound Name(1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol
PubChem CID102183256
Molecular FormulaC18H10Cl2O2
Molecular Weight329.18 g/mol
Exact Mass328.01
IUPAC Name(1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol
SMILESC#C[C@]1(O)C(Cl)=C(Cl)[C@@](O)(C#C)c2cc3ccccc3cc21
InChIInChI=1S/C18H10Cl2O2/c1-3-17(21)13-9-11-7-5-6-8-12(11)10-14(13)18(22,4-2)16(20)15(17)19/h1-2,5-10,21-22H/t17-,18-/m1/s1
InChIKeyWFJHGULIQODROV-QZTJIDSGSA-N
XLogP3.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 139175436
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CID 154716875
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
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CID 162013118
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CID 167138421
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CID 91470616
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CID 71159877

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol?
The IUPAC name of (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol (CID 102183256) is (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol.
What is the SMILES notation for (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol?
The canonical SMILES for (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol is C#C[C@]1(O)C(Cl)=C(Cl)[C@@](O)(C#C)c2cc3ccccc3cc21.
What is the InChIKey of (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol?
The InChIKey is WFJHGULIQODROV-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H10Cl2O2/c1-3-17(21)13-9-11-7-5-6-8-12(11)10-14(13)18(22,4-2)16(20)15(17)19/h1-2,5-10,21-22H/t17-,18-/m1/s1.
What are the key properties of (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol?
(1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol has a molecular weight of 329.18 g/mol, XLogP of 3.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2,3-dichloro-1,4-diethynylanthracene-1,4-diol is sourced from PubChem (CID 102183256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).