5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate

C23H17O7- — CID 7138884

IUPAC5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OCc4ccc(C(=O)[O-])o4)ccc3c2=O)c1
InChIInChI=1S/C23H18O7/c1-13-7-14(2)9-17(8-13)30-21-12-28-20-10-15(3-5-18(20)22(21)24)27-11-16-4-6-19(29-16)23(25)26/h3-10,12H,11H2,1-2H3,(H,25,26)/p-1
InChIKeyIDIMLZGESHXQAR-UHFFFAOYSA-M
MW405.38 g/mol
LogP3.74
Rot. Bonds6

About 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate

5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate (PubChem CID 7138884) has the molecular formula C23H17O7- and a molecular weight of 405.38 g/mol. Its IUPAC name is 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
PubChem CID7138884
Molecular FormulaC23H17O7-
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
SMILESCc1cc(C)cc(Oc2coc3cc(OCc4ccc(C(=O)[O-])o4)ccc3c2=O)c1
InChIInChI=1S/C23H18O7/c1-13-7-14(2)9-17(8-13)30-21-12-28-20-10-15(3-5-18(20)22(21)24)27-11-16-4-6-19(29-16)23(25)26/h3-10,12H,11H2,1-2H3,(H,25,26)/p-1
InChIKeyIDIMLZGESHXQAR-UHFFFAOYSA-M
XLogP3.74
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138892
5-[[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7138904
5-[[3-(4-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138917
5-[[3-(3-methylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7138893
5-[[3-(2,5-dichlorophenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate
CID 7895948
5-[[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylic acid
CID 7895955
4-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxybutanoic acid
CID 20990110
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
3-(3,5-dimethylphenoxy)-7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)chromen-4-one
CID 4102579
3-(4-methoxyphenoxy)-7-[(3-methylphenyl)methoxy]chromen-4-one
CID 1033895
7-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-3-(4-methoxyphenoxy)chromen-4-one
CID 163138200
butan-2-yl 2-[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3364539

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate?
The IUPAC name of 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate (CID 7138884) is 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate is Cc1cc(C)cc(Oc2coc3cc(OCc4ccc(C(=O)[O-])o4)ccc3c2=O)c1.
What is the InChIKey of 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate?
The InChIKey is IDIMLZGESHXQAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H18O7/c1-13-7-14(2)9-17(8-13)30-21-12-28-20-10-15(3-5-18(20)22(21)24)27-11-16-4-6-19(29-16)23(25)26/h3-10,12H,11H2,1-2H3,(H,25,26)/p-1.
What are the key properties of 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate?
5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate has a molecular weight of 405.38 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 7138884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).