2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid

C18H16Cl2FNO5 — CID 69464105

IUPAC2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c(F)cc1O
InChIInChI=1S/C18H16Cl2FNO5/c1-8(2)10-5-15(13(21)6-14(10)23)27-17-11(19)3-9(4-12(17)20)18(26)22-7-16(24)25/h3-6,8,23H,7H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyKRNCCPLXVMOCGU-UHFFFAOYSA-N
MW416.23 g/mol
LogP4.57
Rot. Bonds6

About 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid

2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid (PubChem CID 69464105) has the molecular formula C18H16Cl2FNO5 and a molecular weight of 416.23 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
PubChem CID69464105
Molecular FormulaC18H16Cl2FNO5
Molecular Weight416.23 g/mol
Exact Mass415.04
IUPAC Name2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c(F)cc1O
InChIInChI=1S/C18H16Cl2FNO5/c1-8(2)10-5-15(13(21)6-14(10)23)27-17-11(19)3-9(4-12(17)20)18(26)22-7-16(24)25/h3-6,8,23H,7H2,1-2H3,(H,22,26)(H,24,25)
InChIKeyKRNCCPLXVMOCGU-UHFFFAOYSA-N
XLogP4.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480
2-[[6-chloro-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
CID 58885601
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
CID 58662834
CID 58662834
2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 10368718
2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
CID 87656667
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
2-[(3-chloro-5-fluorobenzoyl)amino]acetic acid
CID 175668363
2-[[4-(2-bromo-4-methoxy-5-propan-2-ylphenoxy)-3,5-dichlorobenzoyl]-methylamino]acetic acid
CID 69384859
3-chloro-4,5-dimethoxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9301224
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 69252320
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid (CID 69464105) is 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c(F)cc1O.
What is the InChIKey of 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
The InChIKey is KRNCCPLXVMOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2FNO5/c1-8(2)10-5-15(13(21)6-14(10)23)27-17-11(19)3-9(4-12(17)20)18(26)22-7-16(24)25/h3-6,8,23H,7H2,1-2H3,(H,22,26)(H,24,25).
What are the key properties of 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid?
2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid has a molecular weight of 416.23 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-(2-fluoro-4-hydroxy-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 69464105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).