2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid

C28H32N2O5S — CID 143592715

IUPAC2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESCOc1ccc(COc2ccc(CC(=O)O)cc2CN2CCN(S(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C28H32N2O5S/c1-21-3-10-26(11-4-21)36(33)30-15-13-29(14-16-30)19-24-17-23(18-28(31)32)7-12-27(24)35-20-22-5-8-25(34-2)9-6-22/h3-12,17H,13-16,18-20H2,1-2H3,(H,31,32)
InChIKeyLBAGTHHYMWZNKB-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.05
Rot. Bonds10

About 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid

2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 143592715) has the molecular formula C28H32N2O5S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID143592715
Molecular FormulaC28H32N2O5S
Molecular Weight508.64 g/mol
Exact Mass508.20
IUPAC Name2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESCOc1ccc(COc2ccc(CC(=O)O)cc2CN2CCN(S(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C28H32N2O5S/c1-21-3-10-26(11-4-21)36(33)30-15-13-29(14-16-30)19-24-17-23(18-28(31)32)7-12-27(24)35-20-22-5-8-25(34-2)9-6-22/h3-12,17H,13-16,18-20H2,1-2H3,(H,31,32)
InChIKeyLBAGTHHYMWZNKB-UHFFFAOYSA-N
XLogP4.05
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]acetic acid
CID 139026989
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843033
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 31559483
2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350386
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 24878602
2-[2-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 80741371
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
2-[4-methoxy-3-(4-methoxyphenyl)phenyl]acetic acid
CID 176513640
2-methoxy-4-[2-(4-methoxyphenyl)ethyl]-1-[(4-methylphenyl)methoxy]benzene
CID 157158831
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 143592715) is 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid is COc1ccc(COc2ccc(CC(=O)O)cc2CN2CCN(S(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is LBAGTHHYMWZNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5S/c1-21-3-10-26(11-4-21)36(33)30-15-13-29(14-16-30)19-24-17-23(18-28(31)32)7-12-27(24)35-20-22-5-8-25(34-2)9-6-22/h3-12,17H,13-16,18-20H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 508.64 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)methoxy]-3-[[4-(4-methylphenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 143592715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).