[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate

C22H25NO3 — CID 4536480

IUPAC[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate
SMILESCc1c(O)ccc2c1CCCC2=NOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-14-17-6-5-7-19(18(17)12-13-20(14)24)23-26-21(25)15-8-10-16(11-9-15)22(2,3)4/h8-13,24H,5-7H2,1-4H3
InChIKeyUATJZROLCHXPGV-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.90
Rot. Bonds2

About [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate

[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate (PubChem CID 4536480) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate
PubChem CID4536480
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate
SMILESCc1c(O)ccc2c1CCCC2=NOC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H25NO3/c1-14-17-6-5-7-19(18(17)12-13-20(14)24)23-26-21(25)15-8-10-16(11-9-15)22(2,3)4/h8-13,24H,5-7H2,1-4H3
InChIKeyUATJZROLCHXPGV-UHFFFAOYSA-N
XLogP4.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.90
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

[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-decoxybenzoate
CID 3407443
(cyclododecylideneamino) 4-tert-butylbenzoate
CID 5211704
[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
CID 135448442
[(Z)-(6-methoxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] naphthalene-1-carboxylate
CID 6523248
3-fluoro-N-[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]benzamide
CID 877454
[(E)-(6-hydroxy-7-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-iodobenzoate
CID 135598854
[(E)-[(2Z)-2-benzylidenecyclopentylidene]amino] 4-methylbenzoate
CID 20843761
[(E)-3,4,6,7,8,9-hexahydro-2H-dibenzofuran-1-ylideneamino] 4-chlorobenzoate
CID 6380114
[(E)-(7-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-butoxybenzoate
CID 6090314
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
[(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 2-methoxybenzoate
CID 1366716
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
CID 6379866

Frequently Asked Questions

What is the IUPAC name of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate?
The IUPAC name of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate (CID 4536480) is [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate.
What is the SMILES notation for [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate?
The canonical SMILES for [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate is Cc1c(O)ccc2c1CCCC2=NOC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate?
The InChIKey is UATJZROLCHXPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-17-6-5-7-19(18(17)12-13-20(14)24)23-26-21(25)15-8-10-16(11-9-15)22(2,3)4/h8-13,24H,5-7H2,1-4H3.
What are the key properties of [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate?
[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate has a molecular weight of 351.45 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate is sourced from PubChem (CID 4536480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).