2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid

C24H18Br2ClNO7 — CID 24956031

IUPAC2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid
SMILESCCOC(=O)N(CC(=O)O)c1cc(Br)c(Oc2ccc(O)c(C(=O)c3ccc(Cl)cc3)c2)c(Br)c1
InChIInChI=1S/C24H18Br2ClNO7/c1-2-34-24(33)28(12-21(30)31)15-9-18(25)23(19(26)10-15)35-16-7-8-20(29)17(11-16)22(32)13-3-5-14(27)6-4-13/h3-11,29H,2,12H2,1H3,(H,30,31)
InChIKeyPHEIOBKIZHBAIU-UHFFFAOYSA-N
MW627.67 g/mol
LogP6.64
Rot. Bonds8

About 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid

2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid (PubChem CID 24956031) has the molecular formula C24H18Br2ClNO7 and a molecular weight of 627.67 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid
PubChem CID24956031
Molecular FormulaC24H18Br2ClNO7
Molecular Weight627.67 g/mol
Exact Mass624.91
IUPAC Name2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid
SMILESCCOC(=O)N(CC(=O)O)c1cc(Br)c(Oc2ccc(O)c(C(=O)c3ccc(Cl)cc3)c2)c(Br)c1
InChIInChI=1S/C24H18Br2ClNO7/c1-2-34-24(33)28(12-21(30)31)15-9-18(25)23(19(26)10-15)35-16-7-8-20(29)17(11-16)22(32)13-3-5-14(27)6-4-13/h3-11,29H,2,12H2,1H3,(H,30,31)
InChIKeyPHEIOBKIZHBAIU-UHFFFAOYSA-N
XLogP6.64
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid (CID 24956031) is 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid is CCOC(=O)N(CC(=O)O)c1cc(Br)c(Oc2ccc(O)c(C(=O)c3ccc(Cl)cc3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid?
The InChIKey is PHEIOBKIZHBAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2ClNO7/c1-2-34-24(33)28(12-21(30)31)15-9-18(25)23(19(26)10-15)35-16-7-8-20(29)17(11-16)22(32)13-3-5-14(27)6-4-13/h3-11,29H,2,12H2,1H3,(H,30,31).
What are the key properties of 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid?
2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid has a molecular weight of 627.67 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[3-(4-chlorobenzoyl)-4-hydroxyphenoxy]-N-ethoxycarbonylanilino]acetic acid is sourced from PubChem (CID 24956031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).