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

C22H30ClNO2 — CID 54333601

IUPAC(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCCCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C22H30ClNO2/c1-8-9-24-13-15(12-18(24)23)19(25)14-10-16(21(2,3)4)20(26)17(11-14)22(5,6)7/h10-13,26H,8-9H2,1-7H3
InChIKeyTTWTYXZQKGUWHS-UHFFFAOYSA-N
MW375.94 g/mol
LogP6.08
Rot. Bonds4

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

(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (PubChem CID 54333601) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
PubChem CID54333601
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
SMILESCCCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl
InChIInChI=1S/C22H30ClNO2/c1-8-9-24-13-15(12-18(24)23)19(25)14-10-16(21(2,3)4)20(26)17(11-14)22(5,6)7/h10-13,26H,8-9H2,1-7H3
InChIKeyTTWTYXZQKGUWHS-UHFFFAOYSA-N
XLogP6.08
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-1-methylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046272
(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
1-(5-chloro-1-ethylpyrrol-3-yl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 23046352
(3,5-ditert-butyl-4-hydroxyphenyl)-(1-methyl-5-methylsulfinylpyrrol-3-yl)methanone
CID 23046443
(4,5-dibromo-1-ethylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone
CID 23046383
(3,5-ditert-butyl-4-hydroxyphenyl)-(4-ethyl-1H-pyrrol-3-yl)methanone
CID 23046465
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
(3,5-ditert-butyl-4-hydroxyphenyl)-(5-ethylsulfinyl-1H-pyrrol-3-yl)methanone
CID 23046507
[3-tert-butyl-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-(4-chlorophenyl)methanone
CID 14751330
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylsulfanylethanone
CID 21480176

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The IUPAC name of (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone (CID 54333601) is (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone.
What is the SMILES notation for (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The canonical SMILES for (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is CCCn1cc(C(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1Cl.
What is the InChIKey of (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
The InChIKey is TTWTYXZQKGUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-8-9-24-13-15(12-18(24)23)19(25)14-10-16(21(2,3)4)20(26)17(11-14)22(5,6)7/h10-13,26H,8-9H2,1-7H3.
What are the key properties of (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone?
(5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone has a molecular weight of 375.94 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-propylpyrrol-3-yl)-(3,5-ditert-butyl-4-hydroxyphenyl)methanone is sourced from PubChem (CID 54333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).