4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid

C21H24ClNO4 — CID 86597388

IUPAC4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid
SMILESC/C(=N/OCCOc1ccc(C(=O)O)cc1Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24ClNO4/c1-14(15-5-8-17(9-6-15)21(2,3)4)23-27-12-11-26-19-10-7-16(20(24)25)13-18(19)22/h5-10,13H,11-12H2,1-4H3,(H,24,25)/b23-14-
InChIKeyILLBKJNVVRBMGU-UCQKPKSFSA-N
MW389.88 g/mol
LogP5.16
Rot. Bonds7

About 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid

4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid (PubChem CID 86597388) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid
PubChem CID86597388
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid
SMILESC/C(=N/OCCOc1ccc(C(=O)O)cc1Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H24ClNO4/c1-14(15-5-8-17(9-6-15)21(2,3)4)23-27-12-11-26-19-10-7-16(20(24)25)13-18(19)22/h5-10,13H,11-12H2,1-4H3,(H,24,25)/b23-14-
InChIKeyILLBKJNVVRBMGU-UCQKPKSFSA-N
XLogP5.16
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.16
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

3-chloro-4-(2-methylsulfanylethoxy)benzoic acid
CID 115573666
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyacetic acid
CID 58663104
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
2-[4-[3-[1-(4-tert-butylphenyl)ethylideneamino]oxypropoxy]phenyl]acetic acid
CID 72975664
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid?
The IUPAC name of 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid (CID 86597388) is 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid?
The canonical SMILES for 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid is C/C(=N/OCCOc1ccc(C(=O)O)cc1Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid?
The InChIKey is ILLBKJNVVRBMGU-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-14(15-5-8-17(9-6-15)21(2,3)4)23-27-12-11-26-19-10-7-16(20(24)25)13-18(19)22/h5-10,13H,11-12H2,1-4H3,(H,24,25)/b23-14-.
What are the key properties of 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid?
4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid has a molecular weight of 389.88 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]oxyethoxy]-3-chlorobenzoic acid is sourced from PubChem (CID 86597388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).