3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C27H19FO7 — CID 134091551

IUPAC3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(OCCF)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H19FO7/c28-13-14-33-16-11-9-15(10-12-16)21(22-24(29)17-5-1-3-7-19(17)34-26(22)31)23-25(30)18-6-2-4-8-20(18)35-27(23)32/h1-12,21,29-30H,13-14H2
InChIKeyRHCPCEMQGJPMLM-UHFFFAOYSA-N
MW474.44 g/mol
LogP4.84
Rot. Bonds6

About 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 134091551) has the molecular formula C27H19FO7 and a molecular weight of 474.44 g/mol. Its IUPAC name is 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID134091551
Molecular FormulaC27H19FO7
Molecular Weight474.44 g/mol
Exact Mass474.11
IUPAC Name3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(OCCF)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H19FO7/c28-13-14-33-16-11-9-15(10-12-16)21(22-24(29)17-5-1-3-7-19(17)34-26(22)31)23-25(30)18-6-2-4-8-20(18)35-27(23)32/h1-12,21,29-30H,13-14H2
InChIKeyRHCPCEMQGJPMLM-UHFFFAOYSA-N
XLogP4.84
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
3-[[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54708507
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 118855512
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,4-diacetyloxybenzoate
CID 54681863
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
CID 54713590
4-hydroxy-3-[1-(4-methoxyphenyl)ethyl]chromen-2-one
CID 135015440
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 2,4-diacetyloxybenzoate
CID 54699001

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 134091551) is 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc(OCCF)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is RHCPCEMQGJPMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FO7/c28-13-14-33-16-11-9-15(10-12-16)21(22-24(29)17-5-1-3-7-19(17)34-26(22)31)23-25(30)18-6-2-4-8-20(18)35-27(23)32/h1-12,21,29-30H,13-14H2.
What are the key properties of 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 474.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 134091551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).