(5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one

C24H29NO — CID 22558533

IUPAC(5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one
SMILESCN(/C=C1\CCC(C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccccc1
InChIInChI=1S/C24H29NO/c1-23(2,3)19-11-13-20(14-12-19)24(4)16-15-18(22(24)26)17-25(5)21-9-7-6-8-10-21/h6-14,17H,15-16H2,1-5H3/b18-17+
InChIKeyRSAGVFTTYPIWJT-ISLYRVAYSA-N
MW347.50 g/mol
LogP5.62
Rot. Bonds3

About (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one

(5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one (PubChem CID 22558533) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one
PubChem CID22558533
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one
SMILESCN(/C=C1\CCC(C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccccc1
InChIInChI=1S/C24H29NO/c1-23(2,3)19-11-13-20(14-12-19)24(4)16-15-18(22(24)26)17-25(5)21-9-7-6-8-10-21/h6-14,17H,15-16H2,1-5H3/b18-17+
InChIKeyRSAGVFTTYPIWJT-ISLYRVAYSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one (CID 22558533) is (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one is CN(/C=C1\CCC(C)(c2ccc(C(C)(C)C)cc2)C1=O)c1ccccc1.
What is the InChIKey of (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
The InChIKey is RSAGVFTTYPIWJT-ISLYRVAYSA-N. The full InChI is InChI=1S/C24H29NO/c1-23(2,3)19-11-13-20(14-12-19)24(4)16-15-18(22(24)26)17-25(5)21-9-7-6-8-10-21/h6-14,17H,15-16H2,1-5H3/b18-17+.
What are the key properties of (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one?
(5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one has a molecular weight of 347.50 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-tert-butylphenyl)-2-methyl-5-[(N-methylanilino)methylidene]cyclopentan-1-one is sourced from PubChem (CID 22558533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).