(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate

C21H20O5 — CID 9244590

IUPAC(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C21H20O5/c1-23-18-10-14(11-19(24-2)20(18)25-3)13-26-21(22)17-9-8-15-6-4-5-7-16(15)12-17/h4-12H,13H2,1-3H3
InChIKeyCDNIBJGHAUFZCN-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.22
Rot. Bonds6

About (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate

(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate (PubChem CID 9244590) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
PubChem CID9244590
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate
SMILESCOc1cc(COC(=O)c2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C21H20O5/c1-23-18-10-14(11-19(24-2)20(18)25-3)13-26-21(22)17-9-8-15-6-4-5-7-16(15)12-17/h4-12H,13H2,1-3H3
InChIKeyCDNIBJGHAUFZCN-UHFFFAOYSA-N
XLogP4.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
(3,4,5-trimethoxyphenyl)methyl 3,4-diethoxybenzoate
CID 9095626
(3,4,5-trimethoxyphenyl)methyl 3-chlorobenzoate
CID 18150581
N-[(3,4,5-trimethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 41261586
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
N-(3,4,5-trimethoxyphenyl)naphthalene-2-carboxamide
CID 7741667
(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 9095580
(3,4,5-trimethoxyphenyl)methyl 2,2-dimethyl-3,4-dihydrochromene-6-carboxylate
CID 68802601
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate (CID 9244590) is (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate is COc1cc(COC(=O)c2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate?
The InChIKey is CDNIBJGHAUFZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-23-18-10-14(11-19(24-2)20(18)25-3)13-26-21(22)17-9-8-15-6-4-5-7-16(15)12-17/h4-12H,13H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate?
(3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl naphthalene-2-carboxylate is sourced from PubChem (CID 9244590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).