2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid

C22H24O6 — CID 15548266

IUPAC2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid
SMILESCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(CC(=O)O)O2)cc1
InChIInChI=1S/C22H24O6/c1-5-27-16-8-6-14(7-9-16)18-10-15-11-19(25-3)20(26-4)12-17(15)22(2,28-18)13-21(23)24/h6-12H,5,13H2,1-4H3,(H,23,24)
InChIKeyAZJRXRTXNHSJND-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.32
Rot. Bonds7

About 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid

2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid (PubChem CID 15548266) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid
PubChem CID15548266
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid
SMILESCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(CC(=O)O)O2)cc1
InChIInChI=1S/C22H24O6/c1-5-27-16-8-6-14(7-9-16)18-10-15-11-19(25-3)20(26-4)12-17(15)22(2,28-18)13-21(23)24/h6-12H,5,13H2,1-4H3,(H,23,24)
InChIKeyAZJRXRTXNHSJND-UHFFFAOYSA-N
XLogP4.32
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
CID 132777790
3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
CID 132779363
3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
CID 2865752
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-(4-ethoxyphenyl)acetamide
CID 16867310
N-(4-ethoxy-3-methoxyphenyl)-2-(4-phenylphenoxy)acetamide
CID 9100487
1-(3,4-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884279
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
2-(6-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)acetic acid
CID 82019251
[3-(4-ethoxyphenyl)-4-methoxyphenyl]methanol
CID 94272407
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid (CID 15548266) is 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid is CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(CC(=O)O)O2)cc1.
What is the InChIKey of 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid?
The InChIKey is AZJRXRTXNHSJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c1-5-27-16-8-6-14(7-9-16)18-10-15-11-19(25-3)20(26-4)12-17(15)22(2,28-18)13-21(23)24/h6-12H,5,13H2,1-4H3,(H,23,24).
What are the key properties of 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid?
2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid has a molecular weight of 384.43 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid is sourced from PubChem (CID 15548266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).