acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol

C26H23ClO8 — CID 71331804

IUPACacetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
SMILESCC(=O)O.CC(=O)O.Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2cc(Cl)ccc12
InChIInChI=1S/C22H15ClO4.2C2H4O2/c23-14-11-12-17-18(13-14)20(25)22(27-16-9-5-2-6-10-16)21(19(17)24)26-15-7-3-1-4-8-15;2*1-2(3)4/h1-13,24-25H;2*1H3,(H,3,4)
InChIKeyQIOQHUCVKNJOMO-UHFFFAOYSA-N
MW498.92 g/mol
LogP6.67
Rot. Bonds4

About acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol

acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol (PubChem CID 71331804) has the molecular formula C26H23ClO8 and a molecular weight of 498.92 g/mol. Its IUPAC name is acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol.

Molecular Properties

Compound Nameacetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
PubChem CID71331804
Molecular FormulaC26H23ClO8
Molecular Weight498.92 g/mol
Exact Mass498.11
IUPAC Nameacetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
SMILESCC(=O)O.CC(=O)O.Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2cc(Cl)ccc12
InChIInChI=1S/C22H15ClO4.2C2H4O2/c23-14-11-12-17-18(13-14)20(25)22(27-16-9-5-2-6-10-16)21(19(17)24)26-15-7-3-1-4-8-15;2*1-2(3)4/h1-13,24-25H;2*1H3,(H,3,4)
InChIKeyQIOQHUCVKNJOMO-UHFFFAOYSA-N
XLogP6.67
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.92
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol
CID 19886874
2,3-diphenoxynaphthalene-1,4-diol
CID 19886586
[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
CID 54510563
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) benzoate
CID 23038466
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
(6-chloro-2-methylsulfanyl-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163407028
2,5-dihydroxy-3,4-diphenoxybenzoic acid
CID 175281824
acetic acid;phenanthrene-9,10-diol
CID 71435568

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol?
The IUPAC name of acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol (CID 71331804) is acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol.
What is the SMILES notation for acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol?
The canonical SMILES for acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol is CC(=O)O.CC(=O)O.Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2cc(Cl)ccc12.
What is the InChIKey of acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol?
The InChIKey is QIOQHUCVKNJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClO4.2C2H4O2/c23-14-11-12-17-18(13-14)20(25)22(27-16-9-5-2-6-10-16)21(19(17)24)26-15-7-3-1-4-8-15;2*1-2(3)4/h1-13,24-25H;2*1H3,(H,3,4).
What are the key properties of acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol?
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol has a molecular weight of 498.92 g/mol, XLogP of 6.67, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol is sourced from PubChem (CID 71331804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).