2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid

C24H20Cl3NO5 — CID 46851470

IUPAC2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)c3ccc(Cl)cc3)cc2Cl)ccc1O
InChIInChI=1S/C24H20Cl3NO5/c1-13(2)18-11-17(7-8-21(18)29)33-23-19(26)9-16(10-20(23)27)28(12-22(30)31)24(32)14-3-5-15(25)6-4-14/h3-11,13,29H,12H2,1-2H3,(H,30,31)
InChIKeyAYDGKFXDWREGLO-UHFFFAOYSA-N
MW508.79 g/mol
LogP7.00
Rot. Bonds7

About 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid

2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid (PubChem CID 46851470) has the molecular formula C24H20Cl3NO5 and a molecular weight of 508.79 g/mol. Its IUPAC name is 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
PubChem CID46851470
Molecular FormulaC24H20Cl3NO5
Molecular Weight508.79 g/mol
Exact Mass507.04
IUPAC Name2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)c3ccc(Cl)cc3)cc2Cl)ccc1O
InChIInChI=1S/C24H20Cl3NO5/c1-13(2)18-11-17(7-8-21(18)29)33-23-19(26)9-16(10-20(23)27)28(12-22(30)31)24(32)14-3-5-15(25)6-4-14/h3-11,13,29H,12H2,1-2H3,(H,30,31)
InChIKeyAYDGKFXDWREGLO-UHFFFAOYSA-N
XLogP7.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.79
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid with MolForge

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Related Compounds

5'-[2,6-Dichloro-4-(Propanoylamino)phenoxy]-2'-Hydroxybiphenyl-4-Carboxamide
CID 119025614
N-{3,5-Dichloro-4-[3-(4-chloro-benzyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 10367292
N-{3,5-Dichloro-4-[3-(4-fluoro-benzoyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 11754164
N-[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenyl]-oxalamic acid
CID 9843035
[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenylamino]-acetic acid
CID 10044626
N-{3,5-Dichloro-4-[3-(4-chloro-benzoyl)-4-hydroxy-phenoxy]-phenyl}-oxalamic acid
CID 10367903
N-[3-chloro-4-[3-(dimethylamino)propoxy]phenyl]-3-(3-hydroxyphenyl)benzamide
CID 118727129
3-[5-[2,6-Dichloro-4-(propanoylamino)phenoxy]-2-hydroxyphenyl]benzamide
CID 127051934
N-[4-[3-(4-acetylphenyl)-4-hydroxyphenoxy]-3,5-dichlorophenyl]propanamide
CID 127052228
2-[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenylamino]-propionic acid
CID 9977299
2-[3,5-Dichloro-4-(4-hydroxy-3-isopropyl-phenoxy)-phenylamino]-3-phenyl-propionic acid
CID 10049882
5,7-Dichloro-6-(4-hydroxy-3-isopropylphenoxy)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
CID 44445727

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The IUPAC name of 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid (CID 46851470) is 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)c3ccc(Cl)cc3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The InChIKey is AYDGKFXDWREGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3NO5/c1-13(2)18-11-17(7-8-21(18)29)33-23-19(26)9-16(10-20(23)27)28(12-22(30)31)24(32)14-3-5-15(25)6-4-14/h3-11,13,29H,12H2,1-2H3,(H,30,31).
What are the key properties of 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid has a molecular weight of 508.79 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-N-(4-chlorobenzoyl)-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid is sourced from PubChem (CID 46851470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).