1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone

C18H18O5 — CID 163085363

IUPAC1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
SMILESCOc1cc(C2Oc3c(O)ccc(C(C)=O)c3C2C)ccc1O
InChIInChI=1S/C18H18O5/c1-9-16-12(10(2)19)5-7-14(21)18(16)23-17(9)11-4-6-13(20)15(8-11)22-3/h4-9,17,20-21H,1-3H3
InChIKeyKPZDPJIYNDICOC-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.55
Rot. Bonds3

About 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone

1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone (PubChem CID 163085363) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone.

Molecular Properties

Compound Name1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
PubChem CID163085363
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone
SMILESCOc1cc(C2Oc3c(O)ccc(C(C)=O)c3C2C)ccc1O
InChIInChI=1S/C18H18O5/c1-9-16-12(10(2)19)5-7-14(21)18(16)23-17(9)11-4-6-13(20)15(8-11)22-3/h4-9,17,20-21H,1-3H3
InChIKeyKPZDPJIYNDICOC-UHFFFAOYSA-N
XLogP3.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
(4-hydroxy-3-methoxyphenyl)-[2-methoxy-4-(7-methoxy-3-methyl-5-prop-1-enyl-2,3-dihydro-1-benzofuran-2-yl)phenyl]methanone
CID 67537969
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
(1R,2R)-1-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]propane-1,2-diol
CID 10832365
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
2-methoxy-4-[7-methoxy-5-(7-methoxy-3-methyl-5-propyl-2,3-dihydro-1-benzofuran-2-yl)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162462128
4-[(2R,3R)-5-[(1S,2R)-2-hydroxy-1-methoxypropyl]-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 101057405
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
(2S,3S)-2-(3,4-dimethoxyphenyl)-6-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-ol
CID 10358378
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
The IUPAC name of 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone (CID 163085363) is 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone.
What is the SMILES notation for 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
The canonical SMILES for 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone is COc1cc(C2Oc3c(O)ccc(C(C)=O)c3C2C)ccc1O.
What is the InChIKey of 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
The InChIKey is KPZDPJIYNDICOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-9-16-12(10(2)19)5-7-14(21)18(16)23-17(9)11-4-6-13(20)15(8-11)22-3/h4-9,17,20-21H,1-3H3.
What are the key properties of 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone?
1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone has a molecular weight of 314.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]ethanone is sourced from PubChem (CID 163085363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).