(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate

C29H25ClO6 — CID 149158606

IUPAC(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
SMILESCCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccc(Cl)cc12
InChIInChI=1S/C29H25ClO6/c1-3-4-15-25(32)36-27-24-18-20(30)16-17-23(24)26(33-19(2)31)28(34-21-11-7-5-8-12-21)29(27)35-22-13-9-6-10-14-22/h5-14,16-18H,3-4,15H2,1-2H3
InChIKeyWDDMMXDRXQKEIA-UHFFFAOYSA-N
MW504.97 g/mol
LogP8.10
Rot. Bonds9

About (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate

(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate (PubChem CID 149158606) has the molecular formula C29H25ClO6 and a molecular weight of 504.97 g/mol. Its IUPAC name is (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate.

Molecular Properties

Compound Name(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
PubChem CID149158606
Molecular FormulaC29H25ClO6
Molecular Weight504.97 g/mol
Exact Mass504.13
IUPAC Name(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
SMILESCCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccc(Cl)cc12
InChIInChI=1S/C29H25ClO6/c1-3-4-15-25(32)36-27-24-18-20(30)16-17-23(24)26(33-19(2)31)28(34-21-11-7-5-8-12-21)29(27)35-22-13-9-6-10-14-22/h5-14,16-18H,3-4,15H2,1-2H3
InChIKeyWDDMMXDRXQKEIA-UHFFFAOYSA-N
XLogP8.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 23038618
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) acetate
CID 23038628
[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
CID 23038252
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(4-chlorophenyl) pentanoate
CID 532709
acetic acid;6-chloro-2,3-diphenoxynaphthalene-1,4-diol
CID 71331804
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
[7-chloro-4-hydroxy-2,3-bis(4-methoxyphenoxy)naphthalen-1-yl] 2-phenylacetate
CID 54510563

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate?
The IUPAC name of (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate (CID 149158606) is (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate.
What is the SMILES notation for (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate?
The canonical SMILES for (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate is CCCCC(=O)Oc1c(Oc2ccccc2)c(Oc2ccccc2)c(OC(C)=O)c2ccc(Cl)cc12.
What is the InChIKey of (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate?
The InChIKey is WDDMMXDRXQKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO6/c1-3-4-15-25(32)36-27-24-18-20(30)16-17-23(24)26(33-19(2)31)28(34-21-11-7-5-8-12-21)29(27)35-22-13-9-6-10-14-22/h5-14,16-18H,3-4,15H2,1-2H3.
What are the key properties of (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate?
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate has a molecular weight of 504.97 g/mol, XLogP of 8.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate is sourced from PubChem (CID 149158606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).