3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate

C21H21ClN2O3 — CID 121239502

IUPAC3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
SMILESCN1CC[NH+](Cc2c([O-])ccc3occ(C(=O)c4ccc(Cl)cc4)c23)CC1
InChIInChI=1S/C21H21ClN2O3/c1-23-8-10-24(11-9-23)12-16-18(25)6-7-19-20(16)17(13-27-19)21(26)14-2-4-15(22)5-3-14/h2-7,13,25H,8-12H2,1H3
InChIKeyPMSXGZGYATWSFW-UHFFFAOYSA-N
MW384.86 g/mol
LogP1.72
Rot. Bonds4

About 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate

3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate (PubChem CID 121239502) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
PubChem CID121239502
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
SMILESCN1CC[NH+](Cc2c([O-])ccc3occ(C(=O)c4ccc(Cl)cc4)c23)CC1
InChIInChI=1S/C21H21ClN2O3/c1-23-8-10-24(11-9-23)12-16-18(25)6-7-19-20(16)17(13-27-19)21(26)14-2-4-15(22)5-3-14/h2-7,13,25H,8-12H2,1H3
InChIKeyPMSXGZGYATWSFW-UHFFFAOYSA-N
XLogP1.72
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromothiophene-2-carbonyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate
CID 122169527
(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-naphthalen-2-ylmethanone
CID 127254802
(2,5-dimethoxyphenyl)-[5-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-yl]methanone
CID 1246006
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575
2-ethoxycarbonyl-3-(4-methoxyphenyl)-8-[(4-methylpiperazin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
CID 1426460
(2-chlorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724584
(4-chlorophenyl)-[2-(4-methylpiperazin-4-ium-1-yl)-5-nitrophenyl]methanone
CID 7067203
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094142
9-(4-chlorobenzoyl)-1-methyl-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-6-one
CID 10266940
(2,5-dichlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724256
(4-chlorophenyl)-[2-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]phenyl]methanone
CID 19572522

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
The IUPAC name of 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate (CID 121239502) is 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate.
What is the SMILES notation for 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
The canonical SMILES for 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate is CN1CC[NH+](Cc2c([O-])ccc3occ(C(=O)c4ccc(Cl)cc4)c23)CC1.
What is the InChIKey of 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
The InChIKey is PMSXGZGYATWSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-23-8-10-24(11-9-23)12-16-18(25)6-7-19-20(16)17(13-27-19)21(26)14-2-4-15(22)5-3-14/h2-7,13,25H,8-12H2,1H3.
What are the key properties of 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate?
3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate has a molecular weight of 384.86 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-5-olate is sourced from PubChem (CID 121239502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).