5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid

C23H22O9 — CID 57101478

IUPAC5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid
SMILESCOc1cc(C=Cc2cc(=O)c3c(OC)c(C(=O)O)c(OC)cc3o2)cc(OC)c1OC
InChIInChI=1S/C23H22O9/c1-27-15-11-16-19(22(31-5)20(15)23(25)26)14(24)10-13(32-16)7-6-12-8-17(28-2)21(30-4)18(9-12)29-3/h6-11H,1-5H3,(H,25,26)
InChIKeyDVCQAWLHVQMSFZ-UHFFFAOYSA-N
MW442.42 g/mol
LogP3.70
Rot. Bonds8

About 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid

5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid (PubChem CID 57101478) has the molecular formula C23H22O9 and a molecular weight of 442.42 g/mol. Its IUPAC name is 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid.

Molecular Properties

Compound Name5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid
PubChem CID57101478
Molecular FormulaC23H22O9
Molecular Weight442.42 g/mol
Exact Mass442.13
IUPAC Name5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid
SMILESCOc1cc(C=Cc2cc(=O)c3c(OC)c(C(=O)O)c(OC)cc3o2)cc(OC)c1OC
InChIInChI=1S/C23H22O9/c1-27-15-11-16-19(22(31-5)20(15)23(25)26)14(24)10-13(32-16)7-6-12-8-17(28-2)21(30-4)18(9-12)29-3/h6-11H,1-5H3,(H,25,26)
InChIKeyDVCQAWLHVQMSFZ-UHFFFAOYSA-N
XLogP3.70
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(1E,3Z,5Z)-3,4-dimethoxyhepta-1,3,5-trienyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 144525991
5,7-dimethoxy-2-[2-(4-methoxyphenyl)ethenyl]chromen-4-one
CID 74927743
2-[2-(4-bromophenyl)ethenyl]-5,7-dimethoxychromen-4-one
CID 74927684
4-[(E)-2-(8-methoxy-4-oxochromen-2-yl)ethenyl]benzoic acid
CID 21425815
acetic acid;6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1-benzofuran-4-ol
CID 71416233
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
7-methoxy-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]chromen-2-one
CID 46887465
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 91641963
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-6-methoxy-3-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]oxane-2-carboxylic acid
CID 46848776
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid?
The IUPAC name of 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid (CID 57101478) is 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid.
What is the SMILES notation for 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid?
The canonical SMILES for 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid is COc1cc(C=Cc2cc(=O)c3c(OC)c(C(=O)O)c(OC)cc3o2)cc(OC)c1OC.
What is the InChIKey of 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid?
The InChIKey is DVCQAWLHVQMSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O9/c1-27-15-11-16-19(22(31-5)20(15)23(25)26)14(24)10-13(32-16)7-6-12-8-17(28-2)21(30-4)18(9-12)29-3/h6-11H,1-5H3,(H,25,26).
What are the key properties of 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid?
5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid has a molecular weight of 442.42 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-4-oxo-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]chromene-6-carboxylic acid is sourced from PubChem (CID 57101478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).