(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone

C20H26ClNO2 — CID 23046272

IUPAC(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C20H26ClNO2/c1-19(2,3)14-8-12(9-15(18(14)24)20(4,5)6)17(23)13-10-16(21)22(7)11-13/h8-11,24H,1-7H3
InChIKeyRNTCILFLPSFJEN-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.21
Rot. Bonds2

About (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone

(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (PubChem CID 23046272) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
PubChem CID23046272
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C20H26ClNO2/c1-19(2,3)14-8-12(9-15(18(14)24)20(4,5)6)17(23)13-10-16(21)22(7)11-13/h8-11,24H,1-7H3
InChIKeyRNTCILFLPSFJEN-UHFFFAOYSA-N
XLogP5.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 54333601
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
CID 23046443
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-propylpyrrol-3-yl)methanone
CID 23046336
(5-bromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046517
3-(3,5-ditert-butyl-4-hydroxybenzoyl)-1-methyl-4-sulfanylpyrrole-2-carbonitrile
CID 54490139
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
(3,5-ditert-butyl-4-hydroxyphenyl)-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 23046279
(3,5-ditert-butyl-4-hydroxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 25142145
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
CID 153384878
CID 153384878
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone
CID 14751330

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The IUPAC name of (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (CID 23046272) is (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.
What is the SMILES notation for (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The canonical SMILES for (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is Cn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl.
What is the InChIKey of (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The InChIKey is RNTCILFLPSFJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-19(2,3)14-8-12(9-15(18(14)24)20(4,5)6)17(23)13-10-16(21)22(7)11-13/h8-11,24H,1-7H3.
What are the key properties of (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone has a molecular weight of 347.89 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is sourced from PubChem (CID 23046272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).