2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid

C22H26ClNO4 — CID 126650000

IUPAC2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid
SMILESCC(CN(C)c1ccccc1C(=O)O)c1cccc(Cl)c1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClNO4/c1-14(13-24(5)18-12-7-6-9-16(18)20(25)26)15-10-8-11-17(23)19(15)21(27)28-22(2,3)4/h6-12,14H,13H2,1-5H3,(H,25,26)
InChIKeyOOEFDWBGCBSYTP-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid

2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid (PubChem CID 126650000) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid
PubChem CID126650000
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid
SMILESCC(CN(C)c1ccccc1C(=O)O)c1cccc(Cl)c1C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClNO4/c1-14(13-24(5)18-12-7-6-9-16(18)20(25)26)15-10-8-11-17(23)19(15)21(27)28-22(2,3)4/h6-12,14H,13H2,1-5H3,(H,25,26)
InChIKeyOOEFDWBGCBSYTP-UHFFFAOYSA-N
XLogP5.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid?
The IUPAC name of 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid (CID 126650000) is 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid?
The canonical SMILES for 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid is CC(CN(C)c1ccccc1C(=O)O)c1cccc(Cl)c1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid?
The InChIKey is OOEFDWBGCBSYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-14(13-24(5)18-12-7-6-9-16(18)20(25)26)15-10-8-11-17(23)19(15)21(27)28-22(2,3)4/h6-12,14H,13H2,1-5H3,(H,25,26).
What are the key properties of 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid?
2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid has a molecular weight of 403.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl-methylamino]benzoic acid is sourced from PubChem (CID 126650000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).