[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate

C18H20O4 — CID 68836301

IUPAC[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate
SMILESCOc1ccc2cc(C(=O)CC(C)C)cc(OC(C)=O)c2c1
InChIInChI=1S/C18H20O4/c1-11(2)7-17(20)14-8-13-5-6-15(21-4)10-16(13)18(9-14)22-12(3)19/h5-6,8-11H,7H2,1-4H3
InChIKeyXNFJVRGFVDLJHP-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.00
Rot. Bonds5

About [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate

[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate (PubChem CID 68836301) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate
PubChem CID68836301
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate
SMILESCOc1ccc2cc(C(=O)CC(C)C)cc(OC(C)=O)c2c1
InChIInChI=1S/C18H20O4/c1-11(2)7-17(20)14-8-13-5-6-15(21-4)10-16(13)18(9-14)22-12(3)19/h5-6,8-11H,7H2,1-4H3
InChIKeyXNFJVRGFVDLJHP-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
ethyl 4-acetyloxy-7-methoxynaphthalene-2-carboxylate
CID 14971234
1,5-bis(6-methoxynaphthalen-2-yl)-3-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl]pentane-1,5-dione
CID 10793824
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
(2-chloro-6-methoxyquinolin-4-yl) acetate
CID 174389484
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
CID 73013760
(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate
CID 172766111
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
(6-acetyloxy-5-methoxynaphthalen-2-yl) acetate
CID 19871375
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988112
1-(2-amino-5-methoxyphenyl)-3-methylbutan-1-one
CID 83987880

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate?
The IUPAC name of [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate (CID 68836301) is [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate?
The canonical SMILES for [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate is COc1ccc2cc(C(=O)CC(C)C)cc(OC(C)=O)c2c1.
What is the InChIKey of [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate?
The InChIKey is XNFJVRGFVDLJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11(2)7-17(20)14-8-13-5-6-15(21-4)10-16(13)18(9-14)22-12(3)19/h5-6,8-11H,7H2,1-4H3.
What are the key properties of [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate?
[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate has a molecular weight of 300.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 68836301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).