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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Related Compounds

(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate
CID 69122913
methyl 4-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]butanoate
CID 102264161
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3R,4S)-3-ethenyl-1-(4-methoxyphenyl)-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
CID 10064561
[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate
CID 102577483
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895
(4R)-1-(3,5-dimethoxyphenyl)-3-hydroxy-4-(4-methoxyphenyl)azetidin-2-one
CID 144520050
(3S,4S)-1-(3,5-dimethoxyphenyl)-3-hydroxy-4-(4-methoxyphenyl)azetidin-2-one
CID 56963906
N-[(E)-3-(4-methoxyphenyl)prop-2-enyl]acetamide
CID 129353993

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).