[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate

C27H29NO6 — CID 102577483

IUPAC[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate
SMILESC=CCCC(=O)O[C@@H]1C(=O)N(c2ccccc2COC(=O)C/C=C/C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H29NO6/c1-4-6-12-23(29)33-18-20-10-8-9-11-22(20)28-25(19-14-16-21(32-3)17-15-19)26(27(28)31)34-24(30)13-7-5-2/h4-6,8-11,14-17,25-26H,2,7,12-13,18H2,1,3H3/b6-4+/t25-,26-/m0/s1
InChIKeySWYDOWOCGJMLQY-ZGFIBYLFSA-N
MW463.53 g/mol
LogP4.67
Rot. Bonds11

About [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate

[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate (PubChem CID 102577483) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate.

Molecular Properties

Compound Name[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate
PubChem CID102577483
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate
SMILESC=CCCC(=O)O[C@@H]1C(=O)N(c2ccccc2COC(=O)C/C=C/C)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H29NO6/c1-4-6-12-23(29)33-18-20-10-8-9-11-22(20)28-25(19-14-16-21(32-3)17-15-19)26(27(28)31)34-24(30)13-7-5-2/h4-6,8-11,14-17,25-26H,2,7,12-13,18H2,1,3H3/b6-4+/t25-,26-/m0/s1
InChIKeySWYDOWOCGJMLQY-ZGFIBYLFSA-N
XLogP4.67
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-5-[4-[(2S,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]pent-4-enoate
CID 101492332
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
4-O-[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 1-O-[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] butanedioate
CID 22844476
(3S,4R)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273364
(3R,4S)-3-(4-hydroxyphenoxy)-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 102273363
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxylic acid
CID 10786858
[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011118
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(2-methoxyphenyl)methyl 2-(4-methoxyphenyl)acetate
CID 78760060

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate?
The IUPAC name of [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate (CID 102577483) is [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate.
What is the SMILES notation for [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate?
The canonical SMILES for [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate is C=CCCC(=O)O[C@@H]1C(=O)N(c2ccccc2COC(=O)C/C=C/C)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate?
The InChIKey is SWYDOWOCGJMLQY-ZGFIBYLFSA-N. The full InChI is InChI=1S/C27H29NO6/c1-4-6-12-23(29)33-18-20-10-8-9-11-22(20)28-25(19-14-16-21(32-3)17-15-19)26(27(28)31)34-24(30)13-7-5-2/h4-6,8-11,14-17,25-26H,2,7,12-13,18H2,1,3H3/b6-4+/t25-,26-/m0/s1.
What are the key properties of [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate?
[2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate has a molecular weight of 463.53 g/mol, XLogP of 4.67, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S)-2-(4-methoxyphenyl)-4-oxo-3-pent-4-enoyloxyazetidin-1-yl]phenyl]methyl (E)-pent-3-enoate is sourced from PubChem (CID 102577483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).