4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one

C25H16O6 — CID 155811647

IUPAC4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one
SMILESCC(=O)C(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12
InChIInChI=1S/C25H16O6/c1-13(26)21(22-23(28)17-8-4-5-9-19(17)30-25(22)29)18-12-20(27)31-24-15-7-3-2-6-14(15)10-11-16(18)24/h2-12,21,28H,1H3
InChIKeyIBNXGRPRWCFSCN-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.48
Rot. Bonds3

About 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one

4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one (PubChem CID 155811647) has the molecular formula C25H16O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one
PubChem CID155811647
Molecular FormulaC25H16O6
Molecular Weight412.40 g/mol
Exact Mass412.09
IUPAC Name4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one
SMILESCC(=O)C(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12
InChIInChI=1S/C25H16O6/c1-13(26)21(22-23(28)17-8-4-5-9-19(17)30-25(22)29)18-12-20(27)31-24-15-7-3-2-6-14(15)10-11-16(18)24/h2-12,21,28H,1H3
InChIKeyIBNXGRPRWCFSCN-UHFFFAOYSA-N
XLogP4.48
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[1-(4-hydroxy-2-oxochromen-3-yl)-2-naphthalen-1-yl-2-oxoethyl]chromen-2-one
CID 122387913
chromen-2-one;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87887550
3-(4-hydroxy-2-oxochromen-3-yl)-3-naphthalen-1-ylpropanoic acid
CID 87271574
4-hydroxy-3-[(3R)-2-methyl-5-oxohexan-3-yl]chromen-2-one
CID 102418785
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
6-chloro-3-[1-(6-chloro-4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]-4-hydroxychromen-2-one
CID 54678108
3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one
CID 122365693
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
ethanol;4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 87573197
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
CID 54689800
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
3-[(1R,2R)-2-[(dimethylamino)methyl]-3-oxo-1-phenylbutyl]-4-hydroxychromen-2-one
CID 92643552

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one (CID 155811647) is 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one is CC(=O)C(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12.
What is the InChIKey of 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one?
The InChIKey is IBNXGRPRWCFSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16O6/c1-13(26)21(22-23(28)17-8-4-5-9-19(17)30-25(22)29)18-12-20(27)31-24-15-7-3-2-6-14(15)10-11-16(18)24/h2-12,21,28H,1H3.
What are the key properties of 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one?
4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one has a molecular weight of 412.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]benzo[h]chromen-2-one is sourced from PubChem (CID 155811647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).