(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate

C21H18O5 — CID 101020837

IUPAC(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
SMILESCOc1cc(OC)c(C(C)=O)c(OC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H18O5/c1-13(22)20-18(25-3)11-17(24-2)12-19(20)26-21(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,1-3H3
InChIKeyXJDMWYSULVOPLZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.28
Rot. Bonds5

About (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate

(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate (PubChem CID 101020837) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
PubChem CID101020837
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate
SMILESCOc1cc(OC)c(C(C)=O)c(OC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C21H18O5/c1-13(22)20-18(25-3)11-17(24-2)12-19(20)26-21(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,1-3H3
InChIKeyXJDMWYSULVOPLZ-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.28
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

(2-acetylphenyl) naphthalene-2-carboxylate
CID 67194718
naphthalen-2-yl 4-methoxybenzoate
CID 532400
(2-acetyl-3,5-dimethoxyphenyl) 2-methylprop-2-enoate
CID 86087560
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
ethane;methyl naphthalene-2-carboxylate
CID 143895262
4-(2-hydroxy-4,6-dimethoxyphenyl)-1-naphthalen-2-ylbutane-1,2,4-trione
CID 101020851
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
anthracen-1-yl naphthalene-2-carboxylate
CID 151830595
bis(2-methoxycarbonylphenyl) naphthalene-2,7-dicarboxylate
CID 139985700
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate?
The IUPAC name of (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate (CID 101020837) is (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate.
What is the SMILES notation for (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate?
The canonical SMILES for (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate is COc1cc(OC)c(C(C)=O)c(OC(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate?
The InChIKey is XJDMWYSULVOPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-13(22)20-18(25-3)11-17(24-2)12-19(20)26-21(23)16-9-8-14-6-4-5-7-15(14)10-16/h4-12H,1-3H3.
What are the key properties of (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate?
(2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3,5-dimethoxyphenyl) naphthalene-2-carboxylate is sourced from PubChem (CID 101020837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).