(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate

C24H17ClO5 — CID 23038628

IUPAC(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2ccc(Cl)cc12
InChIInChI=1S/C24H17ClO5/c1-15(26)28-22-20-14-16(25)12-13-19(20)21(27)23(29-17-8-4-2-5-9-17)24(22)30-18-10-6-3-7-11-18/h2-14,27H,1H3
InChIKeyQEEWLTKWSOAPBW-UHFFFAOYSA-N
MW420.85 g/mol
LogP6.71
Rot. Bonds5

About (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate

(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate (PubChem CID 23038628) has the molecular formula C24H17ClO5 and a molecular weight of 420.85 g/mol. Its IUPAC name is (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
PubChem CID23038628
Molecular FormulaC24H17ClO5
Molecular Weight420.85 g/mol
Exact Mass420.08
IUPAC Name(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
SMILESCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2ccc(Cl)cc12
InChIInChI=1S/C24H17ClO5/c1-15(26)28-22-20-14-16(25)12-13-19(20)21(27)23(29-17-8-4-2-5-9-17)24(22)30-18-10-6-3-7-11-18/h2-14,27H,1H3
InChIKeyQEEWLTKWSOAPBW-UHFFFAOYSA-N
XLogP6.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.85
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
CID 54510563
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
2,3-bis(4-chlorophenoxy)naphthalene-1,4-diol
CID 19886874
(2-acetyloxy-6-chloro-4-phenoxynaphthalen-1-yl) 2-methylprop-2-enoate
CID 163406621
2,3-diphenoxynaphthalene-1,4-diol
CID 19886586
[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
CID 23038252
[6-chloro-2,3-bis(2,2-dimethylpropoxy)-4-hydroxynaphthalen-1-yl] acetate
CID 23038828
(7-chloro-4-hydroxy-3-methoxynaphthalen-1-yl) acetate
CID 19872773
[6-chloro-1-(2-methylprop-2-enoyloxy)-4-phenoxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 163406923

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate?
The IUPAC name of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate (CID 23038628) is (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate?
The canonical SMILES for (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate is CC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2ccc(Cl)cc12.
What is the InChIKey of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate?
The InChIKey is QEEWLTKWSOAPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClO5/c1-15(26)28-22-20-14-16(25)12-13-19(20)21(27)23(29-17-8-4-2-5-9-17)24(22)30-18-10-6-3-7-11-18/h2-14,27H,1H3.
What are the key properties of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate?
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate has a molecular weight of 420.85 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 23038628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).