(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate

C21H25FO6 — CID 23038843

IUPAC(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
SMILESCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2ccc(F)cc12
InChIInChI=1S/C21H25FO6/c1-5-6-7-8-9-17(24)28-19-16-12-14(22)10-11-15(16)18(27-13(2)23)20(25-3)21(19)26-4/h10-12H,5-9H2,1-4H3
InChIKeyMQKVGELNQUZQEU-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.80
Rot. Bonds9

About (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate

(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate (PubChem CID 23038843) has the molecular formula C21H25FO6 and a molecular weight of 392.42 g/mol. Its IUPAC name is (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate.

Molecular Properties

Compound Name(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
PubChem CID23038843
Molecular FormulaC21H25FO6
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
SMILESCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2ccc(F)cc12
InChIInChI=1S/C21H25FO6/c1-5-6-7-8-9-17(24)28-19-16-12-14(22)10-11-15(16)18(27-13(2)23)20(25-3)21(19)26-4/h10-12H,5-9H2,1-4H3
InChIKeyMQKVGELNQUZQEU-UHFFFAOYSA-N
XLogP4.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
CID 23038446
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate?
The IUPAC name of (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate (CID 23038843) is (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate.
What is the SMILES notation for (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate?
The canonical SMILES for (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate is CCCCCCC(=O)Oc1c(OC)c(OC)c(OC(C)=O)c2ccc(F)cc12.
What is the InChIKey of (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate?
The InChIKey is MQKVGELNQUZQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO6/c1-5-6-7-8-9-17(24)28-19-16-12-14(22)10-11-15(16)18(27-13(2)23)20(25-3)21(19)26-4/h10-12H,5-9H2,1-4H3.
What are the key properties of (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate?
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate has a molecular weight of 392.42 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate is sourced from PubChem (CID 23038843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).