[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate

C21H25NO4 — CID 6188295

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O/N=C2\C=C(C(C)C)C(=O)C=C2C)cc1
InChIInChI=1S/C21H25NO4/c1-5-6-11-25-17-9-7-16(8-10-17)21(24)26-22-19-13-18(14(2)3)20(23)12-15(19)4/h7-10,12-14H,5-6,11H2,1-4H3/b22-19+
InChIKeyIUZYDWFNJRPOBK-ZBJSNUHESA-N
MW355.43 g/mol
LogP4.49
Rot. Bonds7

About [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate (PubChem CID 6188295) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate
PubChem CID6188295
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)O/N=C2\C=C(C(C)C)C(=O)C=C2C)cc1
InChIInChI=1S/C21H25NO4/c1-5-6-11-25-17-9-7-16(8-10-17)21(24)26-22-19-13-18(14(2)3)20(23)12-15(19)4/h7-10,12-14H,5-6,11H2,1-4H3/b22-19+
InChIKeyIUZYDWFNJRPOBK-ZBJSNUHESA-N
XLogP4.49
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate (CID 6188295) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate is CCCCOc1ccc(C(=O)O/N=C2\C=C(C(C)C)C(=O)C=C2C)cc1.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate?
The InChIKey is IUZYDWFNJRPOBK-ZBJSNUHESA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-6-11-25-17-9-7-16(8-10-17)21(24)26-22-19-13-18(14(2)3)20(23)12-15(19)4/h7-10,12-14H,5-6,11H2,1-4H3/b22-19+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate is sourced from PubChem (CID 6188295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).