(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

C31H43N3O3 — CID 88611973

IUPAC(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCCCCC(N)CCCCC(CC)ON=C(C)/C=C1/C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C31H43N3O3/c1-5-7-15-25(32)16-11-12-17-27(6-2)37-33-23(3)22-29-30(24-13-9-8-10-14-24)34(31(29)35)26-18-20-28(36-4)21-19-26/h8-10,13-14,18-22,25,27,30H,5-7,11-12,15-17,32H2,1-4H3/b29-22+,33-23?
InChIKeyZOXXGVIPGVEHRL-ZOPDSLHSSA-N
MW505.70 g/mol
LogP6.96
Rot. Bonds15

About (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one

(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (PubChem CID 88611973) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
PubChem CID88611973
Molecular FormulaC31H43N3O3
Molecular Weight505.70 g/mol
Exact Mass505.33
IUPAC Name(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
SMILESCCCCC(N)CCCCC(CC)ON=C(C)/C=C1/C(=O)N(c2ccc(OC)cc2)C1c1ccccc1
InChIInChI=1S/C31H43N3O3/c1-5-7-15-25(32)16-11-12-17-27(6-2)37-33-23(3)22-29-30(24-13-9-8-10-14-24)34(31(29)35)26-18-20-28(36-4)21-19-26/h8-10,13-14,18-22,25,27,30H,5-7,11-12,15-17,32H2,1-4H3/b29-22+,33-23?
InChIKeyZOXXGVIPGVEHRL-ZOPDSLHSSA-N
XLogP6.96
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.70
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The IUPAC name of (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one (CID 88611973) is (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one.
What is the SMILES notation for (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The canonical SMILES for (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is CCCCC(N)CCCCC(CC)ON=C(C)/C=C1/C(=O)N(c2ccc(OC)cc2)C1c1ccccc1.
What is the InChIKey of (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
The InChIKey is ZOXXGVIPGVEHRL-ZOPDSLHSSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-5-7-15-25(32)16-11-12-17-27(6-2)37-33-23(3)22-29-30(24-13-9-8-10-14-24)34(31(29)35)26-18-20-28(36-4)21-19-26/h8-10,13-14,18-22,25,27,30H,5-7,11-12,15-17,32H2,1-4H3/b29-22+,33-23?.
What are the key properties of (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one?
(3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one has a molecular weight of 505.70 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(8-aminododecan-3-yloxyimino)propylidene]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one is sourced from PubChem (CID 88611973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).