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

C24H29NO8S — CID 137456484

IUPAC[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OS(=O)(=O)CCCC)c1
InChIInChI=1S/C24H29NO8S/c1-7-8-11-34(27,28)33-19-12-16(9-10-18(19)29-3)22-15(2)24(26)25(22)17-13-20(30-4)23(32-6)21(14-17)31-5/h9-10,12-14,22H,2,7-8,11H2,1,3-6H3
InChIKeyYTIADTSGYUHXCL-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.87
Rot. Bonds11

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

[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate (PubChem CID 137456484) has the molecular formula C24H29NO8S and a molecular weight of 491.56 g/mol. Its IUPAC name is [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate
PubChem CID137456484
Molecular FormulaC24H29NO8S
Molecular Weight491.56 g/mol
Exact Mass491.16
IUPAC Name[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate
SMILESC=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OS(=O)(=O)CCCC)c1
InChIInChI=1S/C24H29NO8S/c1-7-8-11-34(27,28)33-19-12-16(9-10-18(19)29-3)22-15(2)24(26)25(22)17-13-20(30-4)23(32-6)21(14-17)31-5/h9-10,12-14,22H,2,7-8,11H2,1,3-6H3
InChIKeyYTIADTSGYUHXCL-UHFFFAOYSA-N
XLogP3.87
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-5-[(2S)-3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] 4-methylbenzenesulfonate
CID 131974361
4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 155387203
(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
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
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
CID 137456508
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 141493340
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
(4S)-4-(3-ethoxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 158271797
(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
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate
CID 160846411

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] butane-1-sulfonate?
The IUPAC name of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate (CID 137456484) is [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate.
What is the SMILES notation for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate?
The canonical SMILES for [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate is C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)C1c1ccc(OC)c(OS(=O)(=O)CCCC)c1.
What is the InChIKey of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate?
The InChIKey is YTIADTSGYUHXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO8S/c1-7-8-11-34(27,28)33-19-12-16(9-10-18(19)29-3)22-15(2)24(26)25(22)17-13-20(30-4)23(32-6)21(14-17)31-5/h9-10,12-14,22H,2,7-8,11H2,1,3-6H3.
What are the key properties of [2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate?
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] butane-1-sulfonate has a molecular weight of 491.56 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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] butane-1-sulfonate is sourced from PubChem (CID 137456484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).