(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate

C22H20O6 — CID 40612973

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C22H20O6/c1-25-19-11-17(12-20(26-2)21(19)27-3)22(24)28-13-18(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,13H2,1-3H3
InChIKeyAYUXLFHEPXIOEM-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.91
Rot. Bonds7

About (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate

(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate (PubChem CID 40612973) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
PubChem CID40612973
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C22H20O6/c1-25-19-11-17(12-20(26-2)21(19)27-3)22(24)28-13-18(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,13H2,1-3H3
InChIKeyAYUXLFHEPXIOEM-UHFFFAOYSA-N
XLogP3.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590
(2-naphthalen-2-yl-2-oxoethyl) 5-chloro-2-methoxybenzoate
CID 7291387
(2-naphthalen-2-yl-2-oxoethyl) 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 16534890
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(2-methylpropoxy)benzoate
CID 16503104
[2-oxo-2-(4-phenylphenyl)ethyl] naphthalene-2-carboxylate
CID 7698509
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23990915
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate (CID 40612973) is (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate?
The InChIKey is AYUXLFHEPXIOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6/c1-25-19-11-17(12-20(26-2)21(19)27-3)22(24)28-13-18(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,13H2,1-3H3.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate?
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate has a molecular weight of 380.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 40612973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).