4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid

C21H24ClNO4 — CID 173181723

IUPAC4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(CC=NOCCOc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)16-6-4-15(5-7-16)10-11-23-27-13-12-26-17-8-9-18(20(24)25)19(22)14-17/h4-9,11,14H,10,12-13H2,1-3H3,(H,24,25)
InChIKeyNXJPAIOLUHUOOL-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.96
Rot. Bonds8

About 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid

4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid (PubChem CID 173181723) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid
PubChem CID173181723
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid
SMILESCC(C)(C)c1ccc(CC=NOCCOc2ccc(C(=O)O)c(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO4/c1-21(2,3)16-6-4-15(5-7-16)10-11-23-27-13-12-26-17-8-9-18(20(24)25)19(22)14-17/h4-9,11,14H,10,12-13H2,1-3H3,(H,24,25)
InChIKeyNXJPAIOLUHUOOL-UHFFFAOYSA-N
XLogP4.96
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-tert-butylphenoxy)-2-chlorobenzoic acid
CID 63512968
4-[2-[(4-tert-butylphenyl)methylideneamino]oxyethoxy]-2-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 72968076
4-(2-aminopropoxy)-2-chlorobenzoic acid
CID 167724006
2-chloro-4-(4-prop-2-enylbenzoyl)oxybenzoic acid
CID 70566597
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
CID 67746394
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid
CID 86597388
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
3-[3-[2-(4-tert-butylphenoxy)ethoxy]phenyl]propanoic acid
CID 20991725
4-(3-oxopropoxy)phthalic acid
CID 57222594

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid?
The IUPAC name of 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid (CID 173181723) is 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid?
The canonical SMILES for 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid is CC(C)(C)c1ccc(CC=NOCCOc2ccc(C(=O)O)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid?
The InChIKey is NXJPAIOLUHUOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-21(2,3)16-6-4-15(5-7-16)10-11-23-27-13-12-26-17-8-9-18(20(24)25)19(22)14-17/h4-9,11,14H,10,12-13H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid?
4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid has a molecular weight of 389.88 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-2-chlorobenzoic acid is sourced from PubChem (CID 173181723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).