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

C26H21ClO5 — CID 23038223

IUPAC(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2ccc(Cl)cc12
InChIInChI=1S/C26H21ClO5/c1-2-9-22(28)32-24-21-16-17(27)14-15-20(21)23(29)25(30-18-10-5-3-6-11-18)26(24)31-19-12-7-4-8-13-19/h3-8,10-16,29H,2,9H2,1H3
InChIKeyIKZPTPBDIUVKOQ-UHFFFAOYSA-N
MW448.90 g/mol
LogP7.49
Rot. Bonds7

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

(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate (PubChem CID 23038223) has the molecular formula C26H21ClO5 and a molecular weight of 448.90 g/mol. Its IUPAC name is (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
PubChem CID23038223
Molecular FormulaC26H21ClO5
Molecular Weight448.90 g/mol
Exact Mass448.11
IUPAC Name(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2ccc(Cl)cc12
InChIInChI=1S/C26H21ClO5/c1-2-9-22(28)32-24-21-16-17(27)14-15-20(21)23(29)25(30-18-10-5-3-6-11-18)26(24)31-19-12-7-4-8-13-19/h3-8,10-16,29H,2,9H2,1H3
InChIKeyIKZPTPBDIUVKOQ-UHFFFAOYSA-N
XLogP7.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.90
LogP ≤ 57.49
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

(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
(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
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
phenyl butanoate
CID 20354
(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 23038618
carbonochloridic acid;phenyl butanoate
CID 174739979
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(7-chloro-4-hydroxy-2,3-dipropoxynaphthalen-1-yl) 2-(4-ethoxyphenyl)acetate
CID 23038898

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate?
The IUPAC name of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate (CID 23038223) is (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate.
What is the SMILES notation for (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate?
The canonical SMILES for (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate is CCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(O)c2ccc(Cl)cc12.
What is the InChIKey of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate?
The InChIKey is IKZPTPBDIUVKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClO5/c1-2-9-22(28)32-24-21-16-17(27)14-15-20(21)23(29)25(30-18-10-5-3-6-11-18)26(24)31-19-12-7-4-8-13-19/h3-8,10-16,29H,2,9H2,1H3.
What are the key properties of (7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate?
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate has a molecular weight of 448.90 g/mol, XLogP of 7.49, 7 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) butanoate is sourced from PubChem (CID 23038223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).