4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid

C22H23ClN2O5 — CID 67199150

IUPAC4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
SMILESCOc1cc(CN2CCN(c3ccc4oc(C(=O)O)cc4c3Cl)CC2)cc(OC)c1
InChIInChI=1S/C22H23ClN2O5/c1-28-15-9-14(10-16(11-15)29-2)13-24-5-7-25(8-6-24)18-3-4-19-17(21(18)23)12-20(30-19)22(26)27/h3-4,9-12H,5-8,13H2,1-2H3,(H,26,27)
InChIKeyPNQXANUEDSHZSU-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.12
Rot. Bonds6

About 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid

4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 67199150) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
PubChem CID67199150
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Name4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid
SMILESCOc1cc(CN2CCN(c3ccc4oc(C(=O)O)cc4c3Cl)CC2)cc(OC)c1
InChIInChI=1S/C22H23ClN2O5/c1-28-15-9-14(10-16(11-15)29-2)13-24-5-7-25(8-6-24)18-3-4-19-17(21(18)23)12-20(30-19)22(26)27/h3-4,9-12H,5-8,13H2,1-2H3,(H,26,27)
InChIKeyPNQXANUEDSHZSU-UHFFFAOYSA-N
XLogP4.12
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-4-methyl-1-benzofuran-2-carboxylic acid
CID 67201288
4-chloro-5-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
CID 67203207
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072046
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
(5-chloro-3-methyl-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077186
8-(4-benzylpiperazin-1-yl)-6-methoxy-4-methylquinoline
CID 18414092
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120801420
1,4,7-tris[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methyl]-1,4,7-triazonane
CID 100958899
[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 126476745
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
1-[(3,5-dimethoxyphenyl)methyl]azetidine-3,3-dicarboxylic acid
CID 56839103

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid (CID 67199150) is 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid is COc1cc(CN2CCN(c3ccc4oc(C(=O)O)cc4c3Cl)CC2)cc(OC)c1.
What is the InChIKey of 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
The InChIKey is PNQXANUEDSHZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-28-15-9-14(10-16(11-15)29-2)13-24-5-7-25(8-6-24)18-3-4-19-17(21(18)23)12-20(30-19)22(26)27/h3-4,9-12H,5-8,13H2,1-2H3,(H,26,27).
What are the key properties of 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid?
4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 430.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 67199150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).