2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid

C19H16O6 — CID 21325009

IUPAC2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid
SMILESCC(O)COc1ccc(-c2cc(=O)c3cc(C(=O)O)ccc3o2)cc1
InChIInChI=1S/C19H16O6/c1-11(20)10-24-14-5-2-12(3-6-14)18-9-16(21)15-8-13(19(22)23)4-7-17(15)25-18/h2-9,11,20H,10H2,1H3,(H,22,23)
InChIKeyIPRNBLDWLHIVDM-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid

2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid (PubChem CID 21325009) has the molecular formula C19H16O6 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid
PubChem CID21325009
Molecular FormulaC19H16O6
Molecular Weight340.33 g/mol
Exact Mass340.09
IUPAC Name2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid
SMILESCC(O)COc1ccc(-c2cc(=O)c3cc(C(=O)O)ccc3o2)cc1
InChIInChI=1S/C19H16O6/c1-11(20)10-24-14-5-2-12(3-6-14)18-9-16(21)15-8-13(19(22)23)4-7-17(15)25-18/h2-9,11,20H,10H2,1H3,(H,22,23)
InChIKeyIPRNBLDWLHIVDM-UHFFFAOYSA-N
XLogP2.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-(4-methylphenyl)-4-oxochromen-6-yl]oxypropanoate
CID 7575311
2-(4-butoxyphenyl)-6-methoxychromen-4-one
CID 132609984
2-(4-methyl-2-propan-2-yloxyphenyl)-4-oxochromene-6-carboxylic acid
CID 21315735
2-(4-methoxyphenyl)-6-[3-(4-methoxyphenyl)prop-2-enoyl]chromen-4-one
CID 20981237
4-hexoxy-N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]benzamide
CID 108754323
N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-(2,3,4,5,6-pentafluorophenoxy)propanamide
CID 110274178
4-methoxy-N-[2-(4-methoxyphenyl)-4-oxochromen-6-yl]benzamide
CID 18568776
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
2-chloro-N-[2-(4-ethoxyphenyl)-4-oxochromen-6-yl]-2-phenylacetamide
CID 110274479
4-(7-tert-butyl-4-oxochromen-2-yl)benzoic acid
CID 14052601
2-(4-tert-butylphenyl)-6-methoxychromen-4-one
CID 776400
6-(chloromethoxy)-2-phenylchromen-4-one
CID 174619447

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid?
The IUPAC name of 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid (CID 21325009) is 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid.
What is the SMILES notation for 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid?
The canonical SMILES for 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid is CC(O)COc1ccc(-c2cc(=O)c3cc(C(=O)O)ccc3o2)cc1.
What is the InChIKey of 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid?
The InChIKey is IPRNBLDWLHIVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O6/c1-11(20)10-24-14-5-2-12(3-6-14)18-9-16(21)15-8-13(19(22)23)4-7-17(15)25-18/h2-9,11,20H,10H2,1H3,(H,22,23).
What are the key properties of 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid?
2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropoxy)phenyl]-4-oxochromene-6-carboxylic acid is sourced from PubChem (CID 21325009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).