methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate

C24H25NO4 — CID 101492332

IUPACmethyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate
SMILESC=C[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(/C=C/CCC(=O)OC)cc1
InChIInChI=1S/C24H25NO4/c1-4-21-23(25(24(21)27)19-13-15-20(28-2)16-14-19)18-11-9-17(10-12-18)7-5-6-8-22(26)29-3/h4-5,7,9-16,21,23H,1,6,8H2,2-3H3/b7-5+/t21-,23-/m1/s1
InChIKeyHPLHXVWFCZPYGX-QAMVVPEXSA-N
MW391.47 g/mol
LogP4.55
Rot. Bonds8

About methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate

methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate (PubChem CID 101492332) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate
PubChem CID101492332
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namemethyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate
SMILESC=C[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(/C=C/CCC(=O)OC)cc1
InChIInChI=1S/C24H25NO4/c1-4-21-23(25(24(21)27)19-13-15-20(28-2)16-14-19)18-11-9-17(10-12-18)7-5-6-8-22(26)29-3/h4-5,7,9-16,21,23H,1,6,8H2,2-3H3/b7-5+/t21-,23-/m1/s1
InChIKeyHPLHXVWFCZPYGX-QAMVVPEXSA-N
XLogP4.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate?
The IUPAC name of methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate (CID 101492332) is methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate.
What is the SMILES notation for methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate?
The canonical SMILES for methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate is C=C[C@H]1C(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(/C=C/CCC(=O)OC)cc1.
What is the InChIKey of methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate?
The InChIKey is HPLHXVWFCZPYGX-QAMVVPEXSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-21-23(25(24(21)27)19-13-15-20(28-2)16-14-19)18-11-9-17(10-12-18)7-5-6-8-22(26)29-3/h4-5,7,9-16,21,23H,1,6,8H2,2-3H3/b7-5+/t21-,23-/m1/s1.
What are the key properties of methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate?
methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate has a molecular weight of 391.47 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate is sourced from PubChem (CID 101492332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).