naphthalen-2-yl 3,4,5-trimethoxybenzoate

C20H18O5 — CID 962053

IUPACnaphthalen-2-yl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C20H18O5/c1-22-17-11-15(12-18(23-2)19(17)24-3)20(21)25-16-9-8-13-6-4-5-7-14(13)10-16/h4-12H,1-3H3
InChIKeyHQZPVRRVWBLRJK-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.08
Rot. Bonds5

About naphthalen-2-yl 3,4,5-trimethoxybenzoate

naphthalen-2-yl 3,4,5-trimethoxybenzoate (PubChem CID 962053) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is naphthalen-2-yl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3,4,5-trimethoxybenzoate
PubChem CID962053
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Namenaphthalen-2-yl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C20H18O5/c1-22-17-11-15(12-18(23-2)19(17)24-3)20(21)25-16-9-8-13-6-4-5-7-14(13)10-16/h4-12H,1-3H3
InChIKeyHQZPVRRVWBLRJK-UHFFFAOYSA-N
XLogP4.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 4-methoxybenzoate
CID 532400
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
naphthalen-2-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 2677389
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(2-carbamoyl-5-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 18084445
naphthalen-2-yl 5-chloro-2-methoxybenzoate
CID 5036835
naphthalen-2-yl 2-(2-methoxyphenoxy)acetate
CID 7926826
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
CID 9244590

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3,4,5-trimethoxybenzoate?
The IUPAC name of naphthalen-2-yl 3,4,5-trimethoxybenzoate (CID 962053) is naphthalen-2-yl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for naphthalen-2-yl 3,4,5-trimethoxybenzoate?
The canonical SMILES for naphthalen-2-yl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of naphthalen-2-yl 3,4,5-trimethoxybenzoate?
The InChIKey is HQZPVRRVWBLRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-22-17-11-15(12-18(23-2)19(17)24-3)20(21)25-16-9-8-13-6-4-5-7-14(13)10-16/h4-12H,1-3H3.
What are the key properties of naphthalen-2-yl 3,4,5-trimethoxybenzoate?
naphthalen-2-yl 3,4,5-trimethoxybenzoate has a molecular weight of 338.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 962053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).