2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid

C24H20O8 — CID 54678090

IUPAC2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid
SMILESCCc1cccc2c(O)c(C(C(=O)O)c3c(O)c4cccc(CC)c4oc3=O)c(=O)oc12
InChIInChI=1S/C24H20O8/c1-3-11-7-5-9-13-18(25)16(23(29)31-20(11)13)15(22(27)28)17-19(26)14-10-6-8-12(4-2)21(14)32-24(17)30/h5-10,15,25-26H,3-4H2,1-2H3,(H,27,28)
InChIKeyYQFZOPNBKKIGJM-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.65
Rot. Bonds5

About 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid

2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid (PubChem CID 54678090) has the molecular formula C24H20O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid.

Molecular Properties

Compound Name2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid
PubChem CID54678090
Molecular FormulaC24H20O8
Molecular Weight436.42 g/mol
Exact Mass436.12
IUPAC Name2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid
SMILESCCc1cccc2c(O)c(C(C(=O)O)c3c(O)c4cccc(CC)c4oc3=O)c(=O)oc12
InChIInChI=1S/C24H20O8/c1-3-11-7-5-9-13-18(25)16(23(29)31-20(11)13)15(22(27)28)17-19(26)14-10-6-8-12(4-2)21(14)32-24(17)30/h5-10,15,25-26H,3-4H2,1-2H3,(H,27,28)
InChIKeyYQFZOPNBKKIGJM-UHFFFAOYSA-N
XLogP3.65
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489
4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-naphthalen-1-yl-2-oxoethyl]chromen-2-one
CID 122387913
4-ethylxanthen-9-one
CID 15075530
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
2-(9-oxoxanthen-4-yl)acetic acid;propane
CID 91358687
8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615
2-ethyl-7-propan-2-yl-1-benzofuran-3-ol
CID 91138149
7-[6-(6-carboxyhexyl)dibenzofuran-4-yl]heptanoic acid
CID 174159795
3-[1-(4-ethylphenyl)butyl]-4-hydroxychromen-2-one
CID 54724918
N-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanamide
CID 165351053

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The IUPAC name of 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid (CID 54678090) is 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid.
What is the SMILES notation for 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The canonical SMILES for 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid is CCc1cccc2c(O)c(C(C(=O)O)c3c(O)c4cccc(CC)c4oc3=O)c(=O)oc12.
What is the InChIKey of 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid?
The InChIKey is YQFZOPNBKKIGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O8/c1-3-11-7-5-9-13-18(25)16(23(29)31-20(11)13)15(22(27)28)17-19(26)14-10-6-8-12(4-2)21(14)32-24(17)30/h5-10,15,25-26H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid?
2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid has a molecular weight of 436.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(8-ethyl-4-hydroxy-2-oxochromen-3-yl)acetic acid is sourced from PubChem (CID 54678090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).