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

C23H16O5 — CID 989087

IUPAC4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1
InChIInChI=1S/C23H16O5/c24-22-13-20(16-4-2-1-3-5-16)19-11-10-18(12-21(19)28-22)27-14-15-6-8-17(9-7-15)23(25)26/h1-13H,14H2,(H,25,26)
InChIKeyAMMOUBXEEHVLIF-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.74
Rot. Bonds5

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

4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid (PubChem CID 989087) has the molecular formula C23H16O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
PubChem CID989087
Molecular FormulaC23H16O5
Molecular Weight372.38 g/mol
Exact Mass372.10
IUPAC Name4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1
InChIInChI=1S/C23H16O5/c24-22-13-20(16-4-2-1-3-5-16)19-11-10-18(12-21(19)28-22)27-14-15-6-8-17(9-7-15)23(25)26/h1-13H,14H2,(H,25,26)
InChIKeyAMMOUBXEEHVLIF-UHFFFAOYSA-N
XLogP4.74
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-4-phenylchromen-2-one
CID 678937
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
7-[(2E)-2-hydroxyimino-2-phenylethoxy]-4-phenylchromen-2-one
CID 6371350
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
4-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxymethyl]benzoic acid
CID 978403
7-[(2E)-2-hydroxyiminopropoxy]-4-phenylchromen-2-one
CID 5416833
(2S)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 1194304
4-methyl-7-phenylmethoxychromen-2-one
CID 728520
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
7-[(2-chloro-4-fluorophenyl)methoxy]-4-phenylchromen-2-one
CID 2235023
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid (CID 989087) is 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1.
What is the InChIKey of 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
The InChIKey is AMMOUBXEEHVLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O5/c24-22-13-20(16-4-2-1-3-5-16)19-11-10-18(12-21(19)28-22)27-14-15-6-8-17(9-7-15)23(25)26/h1-13H,14H2,(H,25,26).
What are the key properties of 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid?
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 989087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).