4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C23H27NO7 — CID 155387203

IUPAC4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OCCCO)c1
InChIInChI=1S/C23H27NO7/c1-14-21(15-7-8-17(27-2)18(11-15)31-10-6-9-25)24(23(14)26)16-12-19(28-3)22(30-5)20(13-16)29-4/h7-8,11-13,21,25H,1,6,9-10H2,2-5H3
InChIKeyPMXIECLPTWSPPT-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.13
Rot. Bonds10

About 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 155387203) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID155387203
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Name4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OCCCO)c1
InChIInChI=1S/C23H27NO7/c1-14-21(15-7-8-17(27-2)18(11-15)31-10-6-9-25)24(23(14)26)16-12-19(28-3)22(30-5)20(13-16)29-4/h7-8,11-13,21,25H,1,6,9-10H2,2-5H3
InChIKeyPMXIECLPTWSPPT-UHFFFAOYSA-N
XLogP3.13
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-4-(3-butoxy-4-methoxyphenyl)-3-hydroxy-3-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-butoxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 158608754
1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 157107880
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
CID 137456508
4-(3-fluoro-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 137456510
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate
CID 137456484
(4S)-3-methylidene-4-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974451
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 141493340
[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 131974361
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
CID 131974459
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137456504
(4S)-4-(3-ethoxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 158271797
(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 162066764

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 155387203) is 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OCCCO)c1.
What is the InChIKey of 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is PMXIECLPTWSPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7/c1-14-21(15-7-8-17(27-2)18(11-15)31-10-6-9-25)24(23(14)26)16-12-19(28-3)22(30-5)20(13-16)29-4/h7-8,11-13,21,25H,1,6,9-10H2,2-5H3.
What are the key properties of 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 429.47 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 155387203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).