4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid

C24H18O5 — CID 978413

IUPAC4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
SMILESCc1c(OCc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C24H18O5/c1-15-21(28-14-16-7-9-18(10-8-16)24(26)27)12-11-19-20(13-22(25)29-23(15)19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)
InChIKeyRJHRYKLWXYURLL-UHFFFAOYSA-N
MW386.40 g/mol
LogP5.05
Rot. Bonds5

About 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid

4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid (PubChem CID 978413) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
PubChem CID978413
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Name4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
SMILESCc1c(OCc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C24H18O5/c1-15-21(28-14-16-7-9-18(10-8-16)24(26)27)12-11-19-20(13-22(25)29-23(15)19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27)
InChIKeyRJHRYKLWXYURLL-UHFFFAOYSA-N
XLogP5.05
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid (CID 978413) is 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid is Cc1c(OCc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
The InChIKey is RJHRYKLWXYURLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5/c1-15-21(28-14-16-7-9-18(10-8-16)24(26)27)12-11-19-20(13-22(25)29-23(15)19)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid has a molecular weight of 386.40 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).