2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid

C20H20BrCl2NO5 — CID 69384859

IUPAC2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid
SMILESCOc1cc(Br)c(Oc2c(Cl)cc(C(=O)N(C)CC(=O)O)cc2Cl)cc1C(C)C
InChIInChI=1S/C20H20BrCl2NO5/c1-10(2)12-7-17(13(21)8-16(12)28-4)29-19-14(22)5-11(6-15(19)23)20(27)24(3)9-18(25)26/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyXIGIQSFGIDNZCP-UHFFFAOYSA-N
MW505.19 g/mol
LogP5.84
Rot. Bonds7

About 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid

2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid (PubChem CID 69384859) has the molecular formula C20H20BrCl2NO5 and a molecular weight of 505.19 g/mol. Its IUPAC name is 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid
PubChem CID69384859
Molecular FormulaC20H20BrCl2NO5
Molecular Weight505.19 g/mol
Exact Mass502.99
IUPAC Name2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid
SMILESCOc1cc(Br)c(Oc2c(Cl)cc(C(=O)N(C)CC(=O)O)cc2Cl)cc1C(C)C
InChIInChI=1S/C20H20BrCl2NO5/c1-10(2)12-7-17(13(21)8-16(12)28-4)29-19-14(22)5-11(6-15(19)23)20(27)24(3)9-18(25)26/h5-8,10H,9H2,1-4H3,(H,25,26)
InChIKeyXIGIQSFGIDNZCP-UHFFFAOYSA-N
XLogP5.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.19
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid with MolForge

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Related Compounds

3-chloro-5-methoxy-N-methyl-4-(2-methylpropoxy)-N-(2-methylpropyl)benzamide
CID 134058516
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-cyclopropylamino]acetic acid
CID 119195213
2-[N-[3,5-bis(trifluoromethyl)benzoyl]-3,5-dichloro-4-(4-methoxy-3-propan-2-ylphenoxy)anilino]acetic acid
CID 87561762
3-chloro-4,5-dimethoxy-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 71856556
2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetic acid
CID 110465928
2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352
3-[(4-butoxy-3-chloro-5-methoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111871
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70035632
2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 69464105
2-[(4-fluoro-3-methoxybenzoyl)-methylamino]acetic acid
CID 81283075
2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)-(2-methoxyethyl)amino]acetic acid
CID 119189491

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid (CID 69384859) is 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid is COc1cc(Br)c(Oc2c(Cl)cc(C(=O)N(C)CC(=O)O)cc2Cl)cc1C(C)C.
What is the InChIKey of 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid?
The InChIKey is XIGIQSFGIDNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2NO5/c1-10(2)12-7-17(13(21)8-16(12)28-4)29-19-14(22)5-11(6-15(19)23)20(27)24(3)9-18(25)26/h5-8,10H,9H2,1-4H3,(H,25,26).
What are the key properties of 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid?
2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid has a molecular weight of 505.19 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid is sourced from PubChem (CID 69384859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).