3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one

C30H32O5 — CID 54680129

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32O5/c1-29(2,3)21-15-18(16-22(27(21)33)30(4,5)6)24(17-11-13-19(31)14-12-17)25-26(32)20-9-7-8-10-23(20)35-28(25)34/h7-16,24,31-33H,1-6H3
InChIKeyNUNBBMQIIVBESY-UHFFFAOYSA-N
MW472.58 g/mol
LogP6.68
Rot. Bonds3

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one

3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 54680129) has the molecular formula C30H32O5 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
PubChem CID54680129
Molecular FormulaC30H32O5
Molecular Weight472.58 g/mol
Exact Mass472.22
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H32O5/c1-29(2,3)21-15-18(16-22(27(21)33)30(4,5)6)24(17-11-13-19(31)14-12-17)25-26(32)20-9-7-8-10-23(20)35-28(25)34/h7-16,24,31-33H,1-6H3
InChIKeyNUNBBMQIIVBESY-UHFFFAOYSA-N
XLogP6.68
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 141484113
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
CID 141484105
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
CID 54704968
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
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-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
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]phenyl] 3,5-diacetyloxybenzoate
CID 54713590

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one (CID 54680129) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one is CC(C)(C)c1cc(C(c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is NUNBBMQIIVBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O5/c1-29(2,3)21-15-18(16-22(27(21)33)30(4,5)6)24(17-11-13-19(31)14-12-17)25-26(32)20-9-7-8-10-23(20)35-28(25)34/h7-16,24,31-33H,1-6H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 472.58 g/mol, XLogP of 6.68, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54680129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).