methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate

C32H36O9 — CID 159598168

IUPACmethyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate
SMILESCOC(=O)CC1COCc2cc(O)ccc21.COC(=O)CC1COCc2cc(OCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C20H22O5.C12H14O4/c1-22-17-5-3-14(4-6-17)11-25-18-7-8-19-15(9-18)12-24-13-16(19)10-20(21)23-2;1-15-12(14)5-9-7-16-6-8-4-10(13)2-3-11(8)9/h3-9,16H,10-13H2,1-2H3;2-4,9,13H,5-7H2,1H3
InChIKeyMLCSTWLIZRNNTL-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.02
Rot. Bonds8

About methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate

methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate (PubChem CID 159598168) has the molecular formula C32H36O9 and a molecular weight of 564.63 g/mol. Its IUPAC name is methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate
PubChem CID159598168
Molecular FormulaC32H36O9
Molecular Weight564.63 g/mol
Exact Mass564.24
IUPAC Namemethyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate
SMILESCOC(=O)CC1COCc2cc(O)ccc21.COC(=O)CC1COCc2cc(OCc3ccc(OC)cc3)ccc21
InChIInChI=1S/C20H22O5.C12H14O4/c1-22-17-5-3-14(4-6-17)11-25-18-7-8-19-15(9-18)12-24-13-16(19)10-20(21)23-2;1-15-12(14)5-9-7-16-6-8-4-10(13)2-3-11(8)9/h3-9,16H,10-13H2,1-2H3;2-4,9,13H,5-7H2,1H3
InChIKeyMLCSTWLIZRNNTL-UHFFFAOYSA-N
XLogP5.02
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate with MolForge

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Related Compounds

2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetaldehyde
CID 58990656
methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 57135196
methyl 2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590848
methyl 2-[(4S)-4-amino-3,4-dihydro-1H-isochromen-7-yl]acetate
CID 131610471
methyl 2-[6-[[4-[(2-methylindol-1-yl)methyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 58755246
benzene-1,3-diol;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 158789867
2-hydroxy-4-[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 68959972
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
(4R)-7-ethoxy-3,4-dihydro-1H-isochromen-4-amine
CID 131221796
methyl 2-[6-[(5-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306861
4-fluoro-7-(4-phenylmethoxyphenoxy)-2,3-dihydro-1H-indene;methyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 144638128
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate?
The IUPAC name of methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate (CID 159598168) is methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate.
What is the SMILES notation for methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate?
The canonical SMILES for methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate is COC(=O)CC1COCc2cc(O)ccc21.COC(=O)CC1COCc2cc(OCc3ccc(OC)cc3)ccc21.
What is the InChIKey of methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate?
The InChIKey is MLCSTWLIZRNNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5.C12H14O4/c1-22-17-5-3-14(4-6-17)11-25-18-7-8-19-15(9-18)12-24-13-16(19)10-20(21)23-2;1-15-12(14)5-9-7-16-6-8-4-10(13)2-3-11(8)9/h3-9,16H,10-13H2,1-2H3;2-4,9,13H,5-7H2,1H3.
What are the key properties of methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate?
methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate has a molecular weight of 564.63 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-hydroxy-3,4-dihydro-1H-isochromen-4-yl)acetate;methyl 2-[7-[(4-methoxyphenyl)methoxy]-3,4-dihydro-1H-isochromen-4-yl]acetate is sourced from PubChem (CID 159598168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).