4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid

C23H27NO4 — CID 127031597

IUPAC4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21
InChIInChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20+
InChIKeyJXRXCNLMYXMJBB-HIXSDJFHSA-N
MW381.47 g/mol
LogP4.99
Rot. Bonds5

About 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid

4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid (PubChem CID 127031597) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
PubChem CID127031597
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21
InChIInChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20+
InChIKeyJXRXCNLMYXMJBB-HIXSDJFHSA-N
XLogP4.99
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid (CID 127031597) is 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid is CC1(C)CCC(C)(C)c2cc(/C(COc3ccc(C(=O)O)cc3)=N/O)ccc21.
What is the InChIKey of 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
The InChIKey is JXRXCNLMYXMJBB-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H27NO4/c1-22(2)11-12-23(3,4)19-13-16(7-10-18(19)22)20(24-27)14-28-17-8-5-15(6-9-17)21(25)26/h5-10,13,27H,11-12,14H2,1-4H3,(H,25,26)/b24-20+.
What are the key properties of 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid?
4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid has a molecular weight of 381.47 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-hydroxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethoxy]benzoic acid is sourced from PubChem (CID 127031597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).