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

C24H35NO2 — CID 122418509

IUPAC3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCCCOc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C
InChIInChI=1S/C24H35NO2/c1-8-14-27-22-18(23(2,3)4)15-17(16-19(22)24(5,6)7)11-12-21(26)20-10-9-13-25-20/h9-10,13,15-16,25H,8,11-12,14H2,1-7H3
InChIKeyWCPAQRXBCMGWEK-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.21
Rot. Bonds7

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

3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 122418509) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
PubChem CID122418509
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
SMILESCCCOc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C
InChIInChI=1S/C24H35NO2/c1-8-14-27-22-18(23(2,3)4)15-17(16-19(22)24(5,6)7)11-12-21(26)20-10-9-13-25-20/h9-10,13,15-16,25H,8,11-12,14H2,1-7H3
InChIKeyWCPAQRXBCMGWEK-UHFFFAOYSA-N
XLogP6.21
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-ditert-butyl-4-fluorophenyl)-1-(1H-pyrrol-2-yl)propan-1-one
CID 122418498
1,3-ditert-butyl-5-pent-3-ynyl-2-propoxybenzene
CID 83938672
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
CID 154019174
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[5-(trifluoromethyl)-1H-pyrrol-2-yl]propan-1-one
CID 122418663
[4-(3-amino-3-oxopropyl)-2,6-ditert-butylphenyl] dihydrogen phosphite
CID 175356986
(4-butoxy-3,5-ditert-butylphenyl)methylphosphonic acid
CID 56619039
3-(3,5-ditert-butyl-4-nitrosophenyl)-1-(3-methyl-1H-pyrrol-2-yl)propan-1-one
CID 155000336
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855476
(3,5-ditert-butyl-4-octadecoxyphenyl)methylphosphonic acid
CID 56619067
1,3-ditert-butyl-5-(2-methylpent-3-ynyl)-2-propoxybenzene
CID 83938676
octadecyl 3-[3,5-ditert-butyl-4-[dimethyl(phenyl)silyl]oxyphenyl]propanoate
CID 70612367
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 4791084

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one (CID 122418509) is 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one is CCCOc1c(C(C)(C)C)cc(CCC(=O)c2ccc[nH]2)cc1C(C)(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is WCPAQRXBCMGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c1-8-14-27-22-18(23(2,3)4)15-17(16-19(22)24(5,6)7)11-12-21(26)20-10-9-13-25-20/h9-10,13,15-16,25H,8,11-12,14H2,1-7H3.
What are the key properties of 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one?
3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 369.55 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-propoxyphenyl)-1-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 122418509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).