2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid

C19H16O7 — CID 54135854

IUPAC2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
SMILESCOc1ccc2c(=O)c(-c3ccc(OCC(=O)O)cc3)coc2c1OC
InChIInChI=1S/C19H16O7/c1-23-15-8-7-13-17(22)14(9-26-18(13)19(15)24-2)11-3-5-12(6-4-11)25-10-16(20)21/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyNXQGNIDMIJDGOB-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid

2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid (PubChem CID 54135854) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
PubChem CID54135854
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Name2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid
SMILESCOc1ccc2c(=O)c(-c3ccc(OCC(=O)O)cc3)coc2c1OC
InChIInChI=1S/C19H16O7/c1-23-15-8-7-13-17(22)14(9-26-18(13)19(15)24-2)11-3-5-12(6-4-11)25-10-16(20)21/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyNXQGNIDMIJDGOB-UHFFFAOYSA-N
XLogP2.94
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205
CID 170734664
CID 170734664
4-(7,8-dimethoxy-4-oxochromen-3-yl)-3-methoxybenzoic acid
CID 21270150
8-bromo-7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 14044483
methyl (3S)-3-[7-methoxy-3-(4-methoxyphenyl)-4-oxochromen-8-yl]-3-phenylpropanoate
CID 97045720
(2S)-2-[7-[(1S)-1-carboxyethoxy]-3-[4-(carboxymethoxy)phenyl]-4-oxochromen-6-yl]oxypropanoic acid
CID 125121099
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
3-(2,5-dihydroxyphenyl)-7,8-dimethoxychromen-4-one
CID 142746801
2-[4-[(10R)-3-(4-fluorophenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-f]chromen-10-yl]-2-methoxyphenoxy]acetic acid
CID 124879709
methyl (3S)-3-[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
CID 97424179
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
2-[4-[7-(cyclohexylmethoxy)-4-oxochromen-3-yl]phenoxy]acetic acid
CID 142669564

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid (CID 54135854) is 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid is COc1ccc2c(=O)c(-c3ccc(OCC(=O)O)cc3)coc2c1OC.
What is the InChIKey of 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid?
The InChIKey is NXQGNIDMIJDGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-23-15-8-7-13-17(22)14(9-26-18(13)19(15)24-2)11-3-5-12(6-4-11)25-10-16(20)21/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid?
2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid has a molecular weight of 356.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7,8-dimethoxy-4-oxochromen-3-yl)phenoxy]acetic acid is sourced from PubChem (CID 54135854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).