2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H36BrNO5 — CID 90380428

IUPAC2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(Br)c2NC(=O)CO)cc1C
InChIInChI=1S/C31H36BrNO5/c1-16-9-11-21(13-18(16)3)24-20(5)25(22-12-10-17(2)19(4)14-22)28(33-23(35)15-34)27(32)26(24)29(30(36)37)38-31(6,7)8/h9-14,29,34H,15H2,1-8H3,(H,33,35)(H,36,37)
InChIKeyWDAFPXCVUNDMIH-UHFFFAOYSA-N
MW582.54 g/mol
LogP7.20
Rot. Bonds7

About 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380428) has the molecular formula C31H36BrNO5 and a molecular weight of 582.54 g/mol. Its IUPAC name is 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380428
Molecular FormulaC31H36BrNO5
Molecular Weight582.54 g/mol
Exact Mass581.18
IUPAC Name2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(Br)c2NC(=O)CO)cc1C
InChIInChI=1S/C31H36BrNO5/c1-16-9-11-21(13-18(16)3)24-20(5)25(22-12-10-17(2)19(4)14-22)28(33-23(35)15-34)27(32)26(24)29(30(36)37)38-31(6,7)8/h9-14,29,34H,15H2,1-8H3,(H,33,35)(H,36,37)
InChIKeyWDAFPXCVUNDMIH-UHFFFAOYSA-N
XLogP7.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-Acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575469
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380227
methyl (2S)-2-[4-bromo-3-[(2,3-difluorophenyl)methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583973
2-[3-Acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575468
2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-tert-butoxy-acetic acid
CID 86575543
Methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377327
2-[5-Acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377345
2-[2,4-Bis(3,4-dimethylphenyl)-5-(methoxycarbonylamino)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377377
2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377391
2-[8-bromo-6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377392
Methyl 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methyl-3-(methylcarbamoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377395

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380428) is 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(Br)c2NC(=O)CO)cc1C.
What is the InChIKey of 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WDAFPXCVUNDMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrNO5/c1-16-9-11-21(13-18(16)3)24-20(5)25(22-12-10-17(2)19(4)14-22)28(33-23(35)15-34)27(32)26(24)29(30(36)37)38-31(6,7)8/h9-14,29,34H,15H2,1-8H3,(H,33,35)(H,36,37).
What are the key properties of 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 582.54 g/mol, XLogP of 7.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4,6-bis(3,4-dimethylphenyl)-3-[(2-hydroxyacetyl)amino]-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).