3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid

C18H17Br2NO5 — CID 10299876

IUPAC3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyVPCSYAVXDAUHLT-UHFFFAOYSA-N
MW487.14 g/mol
LogP5.25
Rot. Bonds6

About 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid

3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid (PubChem CID 10299876) has the molecular formula C18H17Br2NO5 and a molecular weight of 487.14 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
PubChem CID10299876
Molecular FormulaC18H17Br2NO5
Molecular Weight487.14 g/mol
Exact Mass484.95
IUPAC Name3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O
InChIInChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyVPCSYAVXDAUHLT-UHFFFAOYSA-N
XLogP5.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.14
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamic acid
CID 9826109
N-[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-N''-methyl-oxalamide
CID 9870015
N-[3,5-Dibromo-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamide
CID 9956437
3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
CID 10216950
N-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]-malonamic acid
CID 10269704
[3,5-Dibromo-4-(4''-hydroxy-3''-isopropylphenoxy)phenylamino]methylphosphonic Acid
CID 11999783
3-[4-(4-Hydroxy-3-propan-2-ylphenoxy)-2,3,5-trimethylanilino]-3-oxopropanoic acid
CID 70681735
3-[[3-Bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]amino]-3-oxopropanoic acid
CID 70683843
4-[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-4-oxobutanoic acid
CID 10164000
4-(4-Amino-2,6-dibromophenoxy)-2-isopropylphenol
CID 12150432
Ethyl 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoate
CID 12150433
N-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]propanamide
CID 127050521

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid (CID 10299876) is 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid is CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O.
What is the InChIKey of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid?
The InChIKey is VPCSYAVXDAUHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid?
3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid has a molecular weight of 487.14 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-oxopropanoic acid is sourced from PubChem (CID 10299876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).