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

C20H21Cl2NO5 — CID 87656667

IUPAC2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
SMILESCc1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)c(C)c2Cl)cc(C(C)C)c1O
InChIInChI=1S/C20H21Cl2NO5/c1-9(2)13-6-12(5-10(3)18(13)26)28-19-15(21)7-14(11(4)17(19)22)20(27)23-8-16(24)25/h5-7,9,26H,8H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyPSDAKXJTFDIODY-UHFFFAOYSA-N
MW426.30 g/mol
LogP5.05
Rot. Bonds6

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

2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid (PubChem CID 87656667) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
PubChem CID87656667
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Name2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
SMILESCc1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)c(C)c2Cl)cc(C(C)C)c1O
InChIInChI=1S/C20H21Cl2NO5/c1-9(2)13-6-12(5-10(3)18(13)26)28-19-15(21)7-14(11(4)17(19)22)20(27)23-8-16(24)25/h5-7,9,26H,8H2,1-4H3,(H,23,27)(H,24,25)
InChIKeyPSDAKXJTFDIODY-UHFFFAOYSA-N
XLogP5.05
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid (CID 87656667) is 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid is Cc1cc(Oc2c(Cl)cc(C(=O)NCC(=O)O)c(C)c2Cl)cc(C(C)C)c1O.
What is the InChIKey of 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid?
The InChIKey is PSDAKXJTFDIODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-9(2)13-6-12(5-10(3)18(13)26)28-19-15(21)7-14(11(4)17(19)22)20(27)23-8-16(24)25/h5-7,9,26H,8H2,1-4H3,(H,23,27)(H,24,25).
What are the key properties of 2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid?
2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid has a molecular weight of 426.30 g/mol, XLogP of 5.05, 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-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 87656667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).