[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate

C24H25NO7 — CID 137456508

IUPAC[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OC(=O)C2CC2)c1
InChIInChI=1S/C24H25NO7/c1-13-21(15-8-9-17(28-2)18(10-15)32-24(27)14-6-7-14)25(23(13)26)16-11-19(29-3)22(31-5)20(12-16)30-4/h8-12,14,21H,1,6-7H2,2-5H3
InChIKeyHVKDTFJXYIINDT-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.68
Rot. Bonds8

About [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate

[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate (PubChem CID 137456508) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
PubChem CID137456508
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OC(=O)C2CC2)c1
InChIInChI=1S/C24H25NO7/c1-13-21(15-8-9-17(28-2)18(10-15)32-24(27)14-6-7-14)25(23(13)26)16-11-19(29-3)22(31-5)20(12-16)30-4/h8-12,14,21H,1,6-7H2,2-5H3
InChIKeyHVKDTFJXYIINDT-UHFFFAOYSA-N
XLogP3.68
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 155387203
4-(3-fluoro-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 137456510
(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-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137456504
[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 131974361
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate
CID 137456484
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
CID 131974459
(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
[5-[(2S,3R)-3-hydroxy-3-(hydroxymethyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]-2-methoxyphenyl] acetate
CID 131974426
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
CID 158497839

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate (CID 137456508) is [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OC(=O)C2CC2)c1.
What is the InChIKey of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate?
The InChIKey is HVKDTFJXYIINDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-13-21(15-8-9-17(28-2)18(10-15)32-24(27)14-6-7-14)25(23(13)26)16-11-19(29-3)22(31-5)20(12-16)30-4/h8-12,14,21H,1,6-7H2,2-5H3.
What are the key properties of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate?
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate has a molecular weight of 439.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 137456508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).