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

C44H26O12 — CID 54686375

IUPAC3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C44H26O12/c45-37-23-9-1-5-13-27(23)53-41(49)33(37)31(34-38(46)24-10-2-6-14-28(24)54-42(34)50)21-17-19-22(20-18-21)32(35-39(47)25-11-3-7-15-29(25)55-43(35)51)36-40(48)26-12-4-8-16-30(26)56-44(36)52/h1-20,31-32,45-48H
InChIKeyBXKKDJUEVYKLOT-UHFFFAOYSA-N
MW746.68 g/mol
LogP7.30
Rot. Bonds6

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

3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54686375) has the molecular formula C44H26O12 and a molecular weight of 746.68 g/mol. Its IUPAC name is 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
PubChem CID54686375
Molecular FormulaC44H26O12
Molecular Weight746.68 g/mol
Exact Mass746.14
IUPAC Name3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
SMILESO=c1oc2ccccc2c(O)c1C(c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C44H26O12/c45-37-23-9-1-5-13-27(23)53-41(49)33(37)31(34-38(46)24-10-2-6-14-28(24)54-42(34)50)21-17-19-22(20-18-21)32(35-39(47)25-11-3-7-15-29(25)55-43(35)51)36-40(48)26-12-4-8-16-30(26)56-44(36)52/h1-20,31-32,45-48H
InChIKeyBXKKDJUEVYKLOT-UHFFFAOYSA-N
XLogP7.30
TPSA201.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.68
LogP ≤ 57.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54686375) is 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
The InChIKey is BXKKDJUEVYKLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O12/c45-37-23-9-1-5-13-27(23)53-41(49)33(37)31(34-38(46)24-10-2-6-14-28(24)54-42(34)50)21-17-19-22(20-18-21)32(35-39(47)25-11-3-7-15-29(25)55-43(35)51)36-40(48)26-12-4-8-16-30(26)56-44(36)52/h1-20,31-32,45-48H.
What are the key properties of 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?
3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 746.68 g/mol, XLogP of 7.30, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54686375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).