5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide

C30H40N2O4 — CID 3848865

IUPAC5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(CCn2c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc(C(N)=O)c2C)cc1OC
InChIInChI=1S/C30H40N2O4/c1-18-21(28(31)34)17-24(32(18)13-12-19-10-11-25(35-8)26(14-19)36-9)20-15-22(29(2,3)4)27(33)23(16-20)30(5,6)7/h10-11,14-17,33H,12-13H2,1-9H3,(H2,31,34)
InChIKeySRZIKPMEGMGPOF-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.12
Rot. Bonds7

About 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide

5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide (PubChem CID 3848865) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
PubChem CID3848865
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
SMILESCOc1ccc(CCn2c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc(C(N)=O)c2C)cc1OC
InChIInChI=1S/C30H40N2O4/c1-18-21(28(31)34)17-24(32(18)13-12-19-10-11-25(35-8)26(14-19)36-9)20-15-22(29(2,3)4)27(33)23(16-20)30(5,6)7/h10-11,14-17,33H,12-13H2,1-9H3,(H2,31,34)
InChIKeySRZIKPMEGMGPOF-UHFFFAOYSA-N
XLogP6.12
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-1-[(2-methylphenyl)methyl]pyrrole-3-carboxamide
CID 3846389
5-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3825510
5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3828786
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pyrrole-3-carboxamide
CID 3852511
methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
CID 4597271
2-methyl-1-[2-(4-methylphenyl)ethyl]-5-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3860213
2-methyl-5-(4-methylphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3863074
1-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3351123
2-methyl-5-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 3351332
[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42015082
methyl 3-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-3-(4-methylphenyl)pyrrol-2-yl]propanoate
CID 5003330

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide (CID 3848865) is 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide is COc1ccc(CCn2c(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cc(C(N)=O)c2C)cc1OC.
What is the InChIKey of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
The InChIKey is SRZIKPMEGMGPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-18-21(28(31)34)17-24(32(18)13-12-19-10-11-25(35-8)26(14-19)36-9)20-15-22(29(2,3)4)27(33)23(16-20)30(5,6)7/h10-11,14-17,33H,12-13H2,1-9H3,(H2,31,34).
What are the key properties of 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide?
5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide has a molecular weight of 492.66 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3848865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).