ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate

C24H29NO3 — CID 160842771

IUPACethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate
SMILESCCOC(=O)C(=C(O)c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cccc1C
InChIInChI=1S/C24H29NO3/c1-8-28-24(27)21(19(7)25-22-15(3)10-9-11-16(22)4)23(26)20-17(5)12-14(2)13-18(20)6/h9-13,26H,8H2,1-7H3/b23-21?,25-19+
InChIKeyVREKVZBHDWVDMW-DRUOZYJYSA-N
MW379.50 g/mol
LogP5.85
Rot. Bonds5

About ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate

ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate (PubChem CID 160842771) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate
PubChem CID160842771
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Nameethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate
SMILESCCOC(=O)C(=C(O)c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cccc1C
InChIInChI=1S/C24H29NO3/c1-8-28-24(27)21(19(7)25-22-15(3)10-9-11-16(22)4)23(26)20-17(5)12-14(2)13-18(20)6/h9-13,26H,8H2,1-7H3/b23-21?,25-19+
InChIKeyVREKVZBHDWVDMW-DRUOZYJYSA-N
XLogP5.85
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate?
The IUPAC name of ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate (CID 160842771) is ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate.
What is the SMILES notation for ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate?
The canonical SMILES for ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate is CCOC(=O)C(=C(O)c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cccc1C.
What is the InChIKey of ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate?
The InChIKey is VREKVZBHDWVDMW-DRUOZYJYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-8-28-24(27)21(19(7)25-22-15(3)10-9-11-16(22)4)23(26)20-17(5)12-14(2)13-18(20)6/h9-13,26H,8H2,1-7H3/b23-21?,25-19+.
What are the key properties of ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate?
ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate has a molecular weight of 379.50 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dimethylphenyl)imino-2-[hydroxy-(2,4,6-trimethylphenyl)methylidene]butanoate is sourced from PubChem (CID 160842771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).