2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid

C20H21Cl2NO6 — CID 87495450

IUPAC2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid
SMILESCC(C)(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)CC(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C20H21Cl2NO6/c1-20(2,3)13-8-12(4-5-16(13)24)29-19-14(21)6-11(7-15(19)22)23(9-17(25)26)10-18(27)28/h4-8,24H,9-10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXYRNNZWLJQUVKH-UHFFFAOYSA-N
MW442.30 g/mol
LogP4.76
Rot. Bonds7

About 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid

2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid (PubChem CID 87495450) has the molecular formula C20H21Cl2NO6 and a molecular weight of 442.30 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid
PubChem CID87495450
Molecular FormulaC20H21Cl2NO6
Molecular Weight442.30 g/mol
Exact Mass441.07
IUPAC Name2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid
SMILESCC(C)(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)CC(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C20H21Cl2NO6/c1-20(2,3)13-8-12(4-5-16(13)24)29-19-14(21)6-11(7-15(19)22)23(9-17(25)26)10-18(27)28/h4-8,24H,9-10H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyXYRNNZWLJQUVKH-UHFFFAOYSA-N
XLogP4.76
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dichloro-4-[3-(dimethylsulfamoyl)-4-hydroxyphenoxy]-N-(4-hydroxyphenoxy)carbonylanilino]acetic acid
CID 68555410
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(4-methylpiperazine-1-carbonyl)anilino]acetic acid
CID 68757069
2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid
CID 68753437
2-tert-butyl-4-(4-ethoxyphenoxy)phenol
CID 21466161
4-(4-aminophenoxy)-2-tert-butylphenol
CID 59364702
2-tert-butyl-4-methoxyphenol;ethane
CID 91123159
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845
(3-tert-butyl-4-hydroxyphenyl) 4-amino-2-chlorobenzoate
CID 122188985
2-[N-(carboxymethyl)-4-methoxyanilino]acetic acid
CID 4712243
2-tert-butyl-4-(2-hydroxyethoxy)phenol
CID 18353567
2-[3-tert-butyl-N-(carboxymethyl)anilino]acetic acid
CID 21131513

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid?
The IUPAC name of 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid (CID 87495450) is 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid.
What is the SMILES notation for 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid?
The canonical SMILES for 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid is CC(C)(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)CC(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid?
The InChIKey is XYRNNZWLJQUVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO6/c1-20(2,3)13-8-12(4-5-16(13)24)29-19-14(21)6-11(7-15(19)22)23(9-17(25)26)10-18(27)28/h4-8,24H,9-10H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid?
2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid has a molecular weight of 442.30 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-4-hydroxyphenoxy)-N-(carboxymethyl)-3,5-dichloroanilino]acetic acid is sourced from PubChem (CID 87495450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).