[(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate

C19H19NO3 — CID 135479782

IUPAC[(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\CC(C)Cc3cc(O)ccc32)cc1
InChIInChI=1S/C19H19NO3/c1-12-3-5-14(6-4-12)19(22)23-20-18-10-13(2)9-15-11-16(21)7-8-17(15)18/h3-8,11,13,21H,9-10H2,1-2H3/b20-18+
InChIKeyGORNRSONJJHXRR-CZIZESTLSA-N
MW309.37 g/mol
LogP3.84
Rot. Bonds2

About [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate

[(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate (PubChem CID 135479782) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate
PubChem CID135479782
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)O/N=C2\CC(C)Cc3cc(O)ccc32)cc1
InChIInChI=1S/C19H19NO3/c1-12-3-5-14(6-4-12)19(22)23-20-18-10-13(2)9-15-11-16(21)7-8-17(15)18/h3-8,11,13,21H,9-10H2,1-2H3/b20-18+
InChIKeyGORNRSONJJHXRR-CZIZESTLSA-N
XLogP3.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 44275156
4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 9886137
4-[1-(3-Hydroxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9906413
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10523774
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226
7-Carboxy-2-hydroxy-1-methyl-5-vinyl-9,10-dihydrophenanthrene
CID 91099236
3-(6-Hydroxynaphthalen-2-yl)benzoic acid
CID 24827299
4-[[(Z)-Methoxyimino]-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10499086
4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10598286
4-[[(E)-Ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10620598

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate?
The IUPAC name of [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate (CID 135479782) is [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate is Cc1ccc(C(=O)O/N=C2\CC(C)Cc3cc(O)ccc32)cc1.
What is the InChIKey of [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate?
The InChIKey is GORNRSONJJHXRR-CZIZESTLSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-3-5-14(6-4-12)19(22)23-20-18-10-13(2)9-15-11-16(21)7-8-17(15)18/h3-8,11,13,21H,9-10H2,1-2H3/b20-18+.
What are the key properties of [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate?
[(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate has a molecular weight of 309.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 135479782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).