methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

C27H18O8 — CID 54682609

IUPACmethyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H18O8/c1-33-25(30)15-12-10-14(11-13-15)20(21-23(28)16-6-2-4-8-18(16)34-26(21)31)22-24(29)17-7-3-5-9-19(17)35-27(22)32/h2-13,20,28-29H,1H3
InChIKeyNOURXFNARQPXTM-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.28
Rot. Bonds4

About methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate

methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (PubChem CID 54682609) has the molecular formula C27H18O8 and a molecular weight of 470.43 g/mol. Its IUPAC name is methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
PubChem CID54682609
Molecular FormulaC27H18O8
Molecular Weight470.43 g/mol
Exact Mass470.10
IUPAC Namemethyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C27H18O8/c1-33-25(30)15-12-10-14(11-13-15)20(21-23(28)16-6-2-4-8-18(16)34-26(21)31)22-24(29)17-7-3-5-9-19(17)35-27(22)32/h2-13,20,28-29H,1H3
InChIKeyNOURXFNARQPXTM-UHFFFAOYSA-N
XLogP4.28
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)thiourea
CID 118855512
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
dimethyl 2-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]propanedioate
CID 54735870
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 2,4-diacetyloxybenzoate
CID 54699001
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[12-(2,5-dioxopyrrol-1-yl)dodecyl]benzamide
CID 141487161
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The IUPAC name of methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate (CID 54682609) is methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is COC(=O)c1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
The InChIKey is NOURXFNARQPXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O8/c1-33-25(30)15-12-10-14(11-13-15)20(21-23(28)16-6-2-4-8-18(16)34-26(21)31)22-24(29)17-7-3-5-9-19(17)35-27(22)32/h2-13,20,28-29H,1H3.
What are the key properties of methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate?
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate has a molecular weight of 470.43 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate is sourced from PubChem (CID 54682609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).