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

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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).