2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid

C20H16O7 — CID 72625948

IUPAC2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCOc1c(C(=O)C=Cc2ccccc2C(=O)O)c(O)c(OC)c2occc12
InChIInChI=1S/C20H16O7/c1-25-17-13-9-10-27-18(13)19(26-2)16(22)15(17)14(21)8-7-11-5-3-4-6-12(11)20(23)24/h3-10,22H,1-2H3,(H,23,24)
InChIKeyDGDYTMRMADSRCW-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.75
Rot. Bonds6

About 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid

2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 72625948) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID72625948
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCOc1c(C(=O)C=Cc2ccccc2C(=O)O)c(O)c(OC)c2occc12
InChIInChI=1S/C20H16O7/c1-25-17-13-9-10-27-18(13)19(26-2)16(22)15(17)14(21)8-7-11-5-3-4-6-12(11)20(23)24/h3-10,22H,1-2H3,(H,23,24)
InChIKeyDGDYTMRMADSRCW-UHFFFAOYSA-N
XLogP3.75
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 14470492
(E)-3-(3,4-dimethoxyphenyl)-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 5348764
(E)-1-[6-[2-(dimethylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one
CID 6434317
ethane;[3-[(E)-3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl] hydrogen sulfate
CID 142804053
(E)-3-cycloheptyl-1-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)prop-2-en-1-one
CID 166738220
difluoro-[3-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonic acid
CID 72625920
(E)-1-[4,7-dimethoxy-6-(2-piperidin-1-ium-1-ylethoxy)-1-benzofuran-5-yl]-3-(2-hydroxyphenyl)prop-2-en-1-one chloride
CID 6434320
2-[[5-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4,7-dimethoxy-1-benzofuran-6-yl]oxy]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
CID 6434292
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 139632954
(Z)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529712
(E)-1-(2-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947000
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid (CID 72625948) is 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid is COc1c(C(=O)C=Cc2ccccc2C(=O)O)c(O)c(OC)c2occc12.
What is the InChIKey of 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is DGDYTMRMADSRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O7/c1-25-17-13-9-10-27-18(13)19(26-2)16(22)15(17)14(21)8-7-11-5-3-4-6-12(11)20(23)24/h3-10,22H,1-2H3,(H,23,24).
What are the key properties of 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid?
2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 368.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-hydroxy-4,7-dimethoxy-1-benzofuran-5-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 72625948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).