(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate

C19H16O6 — CID 2983064

IUPAC(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOc1ccc(C=O)cc1OC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H16O6/c1-19(10-13-5-3-4-6-14(13)17(21)25-19)18(22)24-16-9-12(11-20)7-8-15(16)23-2/h3-9,11H,10H2,1-2H3
InChIKeyPISQLNYSNWNRAI-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.58
Rot. Bonds4

About (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate

(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate (PubChem CID 2983064) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate.

Molecular Properties

Compound Name(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate
PubChem CID2983064
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate
SMILESCOc1ccc(C=O)cc1OC(=O)C1(C)Cc2ccccc2C(=O)O1
InChIInChI=1S/C19H16O6/c1-19(10-13-5-3-4-6-14(13)17(21)25-19)18(22)24-16-9-12(11-20)7-8-15(16)23-2/h3-9,11H,10H2,1-2H3
InChIKeyPISQLNYSNWNRAI-UHFFFAOYSA-N
XLogP2.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
(3R)-N-(4-ethoxy-3-methoxyphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 41046982
(2-acetyl-4-methylphenyl) (3R)-3,7-dimethyl-1-oxo-4H-isochromene-3-carboxylate
CID 42107495
cyclohexyl 3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 55360247
(5-formyl-2-methoxyphenyl) 2-chloroacetate
CID 592476
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-(4-formyl-2-methoxyphenoxy)phosphanyloxy-3-methoxybenzaldehyde
CID 58610952
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
3-(1,3-dioxoisoindol-2-yl)-4-methoxybenzaldehyde
CID 168517187
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400

Frequently Asked Questions

What is the IUPAC name of (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The IUPAC name of (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate (CID 2983064) is (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate.
What is the SMILES notation for (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The canonical SMILES for (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate is COc1ccc(C=O)cc1OC(=O)C1(C)Cc2ccccc2C(=O)O1.
What is the InChIKey of (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
The InChIKey is PISQLNYSNWNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-19(10-13-5-3-4-6-14(13)17(21)25-19)18(22)24-16-9-12(11-20)7-8-15(16)23-2/h3-9,11H,10H2,1-2H3.
What are the key properties of (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate?
(5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2-methoxyphenyl) 3-methyl-1-oxo-4H-isochromene-3-carboxylate is sourced from PubChem (CID 2983064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).