methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate

C18H23NO4 — CID 123370576

IUPACmethyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate
SMILESC=C(C=C(C)C(=O)Nc1ccc(C(=O)OC)c(C)c1)OC(C)C
InChIInChI=1S/C18H23NO4/c1-11(2)23-14(5)9-13(4)17(20)19-15-7-8-16(12(3)10-15)18(21)22-6/h7-11H,5H2,1-4,6H3,(H,19,20)
InChIKeyRHHBECGXCXIRML-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds6

About methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate

methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate (PubChem CID 123370576) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate
PubChem CID123370576
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate
SMILESC=C(C=C(C)C(=O)Nc1ccc(C(=O)OC)c(C)c1)OC(C)C
InChIInChI=1S/C18H23NO4/c1-11(2)23-14(5)9-13(4)17(20)19-15-7-8-16(12(3)10-15)18(21)22-6/h7-11H,5H2,1-4,6H3,(H,19,20)
InChIKeyRHHBECGXCXIRML-UHFFFAOYSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate?
The IUPAC name of methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate (CID 123370576) is methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate?
The canonical SMILES for methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate is C=C(C=C(C)C(=O)Nc1ccc(C(=O)OC)c(C)c1)OC(C)C.
What is the InChIKey of methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate?
The InChIKey is RHHBECGXCXIRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)23-14(5)9-13(4)17(20)19-15-7-8-16(12(3)10-15)18(21)22-6/h7-11H,5H2,1-4,6H3,(H,19,20).
What are the key properties of methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate?
methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate has a molecular weight of 317.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2-methyl-4-propan-2-yloxypenta-2,4-dienoyl)amino]benzoate is sourced from PubChem (CID 123370576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).