3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one

C66H93N3O6 — CID 145123798

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1c[nH]c(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.Cc1cc[nH]c1C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1ccc(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]1
InChIInChI=1S/3C22H31NO2/c1-14-8-10-18(23-14)19(24)11-9-15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7;1-14-10-18(23-13-14)19(24)9-8-15-11-16(21(2,3)4)20(25)17(12-15)22(5,6)7;1-14-10-11-23-19(14)18(24)9-8-15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7/h8,10,12-13,23,25H,9,11H2,1-7H3;2*10-13,23,25H,8-9H2,1-7H3
InChIKeyNAEIQPRDRSYGSN-UHFFFAOYSA-N
MW1024.48 g/mol
LogP16.32
Rot. Bonds12

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one

3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 145123798) has the molecular formula C66H93N3O6 and a molecular weight of 1024.48 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID145123798
Molecular FormulaC66H93N3O6
Molecular Weight1024.48 g/mol
Exact Mass1023.71
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1c[nH]c(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.Cc1cc[nH]c1C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1ccc(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]1
InChIInChI=1S/3C22H31NO2/c1-14-8-10-18(23-14)19(24)11-9-15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7;1-14-10-18(23-13-14)19(24)9-8-15-11-16(21(2,3)4)20(25)17(12-15)22(5,6)7;1-14-10-11-23-19(14)18(24)9-8-15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7/h8,10,12-13,23,25H,9,11H2,1-7H3;2*10-13,23,25H,8-9H2,1-7H3
InChIKeyNAEIQPRDRSYGSN-UHFFFAOYSA-N
XLogP16.32
TPSA159.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.48
LogP ≤ 516.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one (CID 145123798) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one is Cc1c[nH]c(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c1.Cc1cc[nH]c1C(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1ccc(C(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]1.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is NAEIQPRDRSYGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H31NO2/c1-14-8-10-18(23-14)19(24)11-9-15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7;1-14-10-18(23-13-14)19(24)9-8-15-11-16(21(2,3)4)20(25)17(12-15)22(5,6)7;1-14-10-11-23-19(14)18(24)9-8-15-12-16(21(2,3)4)20(25)17(13-15)22(5,6)7/h8,10,12-13,23,25H,9,11H2,1-7H3;2*10-13,23,25H,8-9H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 1024.48 g/mol, XLogP of 16.32, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(4-methyl-1H-pyrrol-2-yl)propan-1-one;3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(5-methyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 145123798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).