methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate

C29H37N3O4 — CID 173388632

IUPACmethyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
SMILESCCCCC(CCON=C(C)C=C1C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1)NCC
InChIInChI=1S/C29H37N3O4/c1-5-7-13-24(30-6-2)18-19-36-31-21(3)20-26-27(22-11-9-8-10-12-22)32(28(26)33)25-16-14-23(15-17-25)29(34)35-4/h8-12,14-17,20,24,27,30H,5-7,13,18-19H2,1-4H3
InChIKeyWPEQJFAOYJTYCZ-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.44
Rot. Bonds13

About methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate

methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate (PubChem CID 173388632) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
PubChem CID173388632
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Namemethyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
SMILESCCCCC(CCON=C(C)C=C1C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1)NCC
InChIInChI=1S/C29H37N3O4/c1-5-7-13-24(30-6-2)18-19-36-31-21(3)20-26-27(22-11-9-8-10-12-22)32(28(26)33)25-16-14-23(15-17-25)29(34)35-4/h8-12,14-17,20,24,27,30H,5-7,13,18-19H2,1-4H3
InChIKeyWPEQJFAOYJTYCZ-UHFFFAOYSA-N
XLogP5.44
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate (CID 173388632) is methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate is CCCCC(CCON=C(C)C=C1C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1)NCC.
What is the InChIKey of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
The InChIKey is WPEQJFAOYJTYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-5-7-13-24(30-6-2)18-19-36-31-21(3)20-26-27(22-11-9-8-10-12-22)32(28(26)33)25-16-14-23(15-17-25)29(34)35-4/h8-12,14-17,20,24,27,30H,5-7,13,18-19H2,1-4H3.
What are the key properties of methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?
methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate has a molecular weight of 491.63 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[3-(ethylamino)heptoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate is sourced from PubChem (CID 173388632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).