2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid

C28H29ClN2O5 — CID 68843097

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C28H29ClN2O5/c29-25-9-6-22(7-10-25)19-35-26-11-8-23(17-27(32)33)16-24(26)18-30-12-14-31(15-13-30)28(34)36-20-21-4-2-1-3-5-21/h1-11,16H,12-15,17-20H2,(H,32,33)
InChIKeyUBTSUNCQPQLUQH-UHFFFAOYSA-N
MW509.00 g/mol
LogP5.00
Rot. Bonds9

About 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid

2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid (PubChem CID 68843097) has the molecular formula C28H29ClN2O5 and a molecular weight of 509.00 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
PubChem CID68843097
Molecular FormulaC28H29ClN2O5
Molecular Weight509.00 g/mol
Exact Mass508.18
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C28H29ClN2O5/c29-25-9-6-22(7-10-25)19-35-26-11-8-23(17-27(32)33)16-24(26)18-30-12-14-31(15-13-30)28(34)36-20-21-4-2-1-3-5-21/h1-11,16H,12-15,17-20H2,(H,32,33)
InChIKeyUBTSUNCQPQLUQH-UHFFFAOYSA-N
XLogP5.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.00
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68949809
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68843556
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843033
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 24878602
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
CID 175659552

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid (CID 68843097) is 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
The InChIKey is UBTSUNCQPQLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O5/c29-25-9-6-22(7-10-25)19-35-26-11-8-23(17-27(32)33)16-24(26)18-30-12-14-31(15-13-30)28(34)36-20-21-4-2-1-3-5-21/h1-11,16H,12-15,17-20H2,(H,32,33).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid has a molecular weight of 509.00 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 68843097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).