4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid

C22H18O7 — CID 15937343

IUPAC4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid
SMILESCOc1ccc2c(=O)c(C)c(/C=C/c3ccc(C(=O)O)cc3)oc2c1CC(=O)O
InChIInChI=1S/C22H18O7/c1-12-17(9-5-13-3-6-14(7-4-13)22(26)27)29-21-15(20(12)25)8-10-18(28-2)16(21)11-19(23)24/h3-10H,11H2,1-2H3,(H,23,24)(H,26,27)/b9-5+
InChIKeyDYSBAKNFIRSSMP-WEVVVXLNSA-N
MW394.38 g/mol
LogP3.61
Rot. Bonds6

About 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid

4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid (PubChem CID 15937343) has the molecular formula C22H18O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid
PubChem CID15937343
Molecular FormulaC22H18O7
Molecular Weight394.38 g/mol
Exact Mass394.11
IUPAC Name4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid
SMILESCOc1ccc2c(=O)c(C)c(/C=C/c3ccc(C(=O)O)cc3)oc2c1CC(=O)O
InChIInChI=1S/C22H18O7/c1-12-17(9-5-13-3-6-14(7-4-13)22(26)27)29-21-15(20(12)25)8-10-18(28-2)16(21)11-19(23)24/h3-10H,11H2,1-2H3,(H,23,24)(H,26,27)/b9-5+
InChIKeyDYSBAKNFIRSSMP-WEVVVXLNSA-N
XLogP3.61
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid (CID 15937343) is 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid is COc1ccc2c(=O)c(C)c(/C=C/c3ccc(C(=O)O)cc3)oc2c1CC(=O)O.
What is the InChIKey of 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid?
The InChIKey is DYSBAKNFIRSSMP-WEVVVXLNSA-N. The full InChI is InChI=1S/C22H18O7/c1-12-17(9-5-13-3-6-14(7-4-13)22(26)27)29-21-15(20(12)25)8-10-18(28-2)16(21)11-19(23)24/h3-10H,11H2,1-2H3,(H,23,24)(H,26,27)/b9-5+.
What are the key properties of 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid?
4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid has a molecular weight of 394.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[8-(carboxymethyl)-7-methoxy-3-methyl-4-oxochromen-2-yl]ethenyl]benzoic acid is sourced from PubChem (CID 15937343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).