[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate

C26H32N2O5 — CID 173299069

IUPAC[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate
SMILESCCC(O)ON=CC(=O)N(OC(=O)c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32N2O5/c1-6-23(30)32-27-17-22(29)28(33-24(31)18-10-8-7-9-11-18)19-12-13-20-21(16-19)26(4,5)15-14-25(20,2)3/h7-13,16-17,23,30H,6,14-15H2,1-5H3
InChIKeyMBUWBGHSNMMOGT-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.87
Rot. Bonds6

About [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate

[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate (PubChem CID 173299069) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate.

Molecular Properties

Compound Name[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate
PubChem CID173299069
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate
SMILESCCC(O)ON=CC(=O)N(OC(=O)c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H32N2O5/c1-6-23(30)32-27-17-22(29)28(33-24(31)18-10-8-7-9-11-18)19-12-13-20-21(16-19)26(4,5)15-14-25(20,2)3/h7-13,16-17,23,30H,6,14-15H2,1-5H3
InChIKeyMBUWBGHSNMMOGT-UHFFFAOYSA-N
XLogP4.87
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 10690215
(E)-3-[4-[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 52933743
4-[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 139786105
1-[[2-amino-2-oxo-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethylidene]amino]oxyheptyl benzoate
CID 173299075
[4,4-dimethoxy-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-1-en-2-yl] benzoate
CID 67724004
4-[propan-2-yl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]benzoic acid
CID 10338873
5,5,8,8-tetramethyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]-6,7-dihydronaphthalen-2-amine
CID 171735917
N-[4-[3-(diethylamino)propyl]phenyl]-N-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]benzamide
CID 10118389
[[2-dodecoxyimino-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]amino] benzoate
CID 173309753
[methyl(propyl)amino] benzoate
CID 87875558
5,5,8,8-tetramethyl-N-(3-methylphenyl)-N-phenyl-6,7-dihydronaphthalen-2-amine
CID 142500873
(E)-3-[[[ethyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]-(methylideneamino)methylidene]amino]-2-methylprop-2-enoic acid
CID 135158014

Frequently Asked Questions

What is the IUPAC name of [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate?
The IUPAC name of [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate (CID 173299069) is [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate.
What is the SMILES notation for [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate?
The canonical SMILES for [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate is CCC(O)ON=CC(=O)N(OC(=O)c1ccccc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate?
The InChIKey is MBUWBGHSNMMOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-6-23(30)32-27-17-22(29)28(33-24(31)18-10-8-7-9-11-18)19-12-13-20-21(16-19)26(4,5)15-14-25(20,2)3/h7-13,16-17,23,30H,6,14-15H2,1-5H3.
What are the key properties of [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate?
[[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate has a molecular weight of 452.55 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(1-hydroxypropoxyimino)acetyl]-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino] benzoate is sourced from PubChem (CID 173299069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).