(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate

C18H18O7 — CID 19910214

IUPAC(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate
SMILESCCOc1cc(OC(=O)C(C)(C=O)C=O)c2c(OC)cccc2c1O
InChIInChI=1S/C18H18O7/c1-4-24-14-8-13(25-17(22)18(2,9-19)10-20)15-11(16(14)21)6-5-7-12(15)23-3/h5-10,21H,4H2,1-3H3
InChIKeyKHQFBRRVCKJUSK-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.26
Rot. Bonds7

About (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate

(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate (PubChem CID 19910214) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Name(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate
PubChem CID19910214
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate
SMILESCCOc1cc(OC(=O)C(C)(C=O)C=O)c2c(OC)cccc2c1O
InChIInChI=1S/C18H18O7/c1-4-24-14-8-13(25-17(22)18(2,9-19)10-20)15-11(16(14)21)6-5-7-12(15)23-3/h5-10,21H,4H2,1-3H3
InChIKeyKHQFBRRVCKJUSK-UHFFFAOYSA-N
XLogP2.26
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
CID 162747341
4-ethoxy-1-(4-ethoxy-5-methoxynaphthalen-1-yl)-5-methoxynaphthalene
CID 10250525
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
(8-methoxy-3,4-dipropoxynaphthalen-1-yl) N-methylcarbamate
CID 19872966
(2-ethoxy-4-methoxynaphthalen-1-yl) N-methylcarbamate
CID 19872862
3-(2-ethoxy-6-formylphenoxy)-2,2-dimethylpropanoic acid
CID 79624513
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 82041550
(2,3-diethoxyphenyl) acetate
CID 19833387
2,4-dimethoxynaphthalen-1-ol
CID 12563547

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate?
The IUPAC name of (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate (CID 19910214) is (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate.
What is the SMILES notation for (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate?
The canonical SMILES for (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate is CCOc1cc(OC(=O)C(C)(C=O)C=O)c2c(OC)cccc2c1O.
What is the InChIKey of (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate?
The InChIKey is KHQFBRRVCKJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-4-24-14-8-13(25-17(22)18(2,9-19)10-20)15-11(16(14)21)6-5-7-12(15)23-3/h5-10,21H,4H2,1-3H3.
What are the key properties of (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate?
(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate has a molecular weight of 346.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate is sourced from PubChem (CID 19910214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).