[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

C29H36N2O5 — CID 3302375

IUPAC[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESCc1cc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C29H36N2O5/c1-20(2)19-36-24-11-10-23(18-21(24)3)27(32)25-26(22-8-5-4-6-9-22)31(29(34)28(25)33)13-7-12-30-14-16-35-17-15-30/h4-6,8-11,18,20,26,32H,7,12-17,19H2,1-3H3
InChIKeyOHKTZOBMTRLYRB-UHFFFAOYSA-N
MW492.62 g/mol
LogP1.56
Rot. Bonds9

About [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (PubChem CID 3302375) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
PubChem CID3302375
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESCc1cc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccccc2)ccc1OCC(C)C
InChIInChI=1S/C29H36N2O5/c1-20(2)19-36-24-11-10-23(18-21(24)3)27(32)25-26(22-8-5-4-6-9-22)31(29(34)28(25)33)13-7-12-30-14-16-35-17-15-30/h4-6,8-11,18,20,26,32H,7,12-17,19H2,1-3H3
InChIKeyOHKTZOBMTRLYRB-UHFFFAOYSA-N
XLogP1.56
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-phenoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6175053
[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3301143
[2-(4-ethylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 5035795
(E)-[2-(4-ethylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 6254138
(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4758320
(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6231086
[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5122984
[2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 3967915
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 6186856
(4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3301778
[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 4299577

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (CID 3302375) is [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is Cc1cc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccccc2)ccc1OCC(C)C.
What is the InChIKey of [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The InChIKey is OHKTZOBMTRLYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-20(2)19-36-24-11-10-23(18-21(24)3)27(32)25-26(22-8-5-4-6-9-22)31(29(34)28(25)33)13-7-12-30-14-16-35-17-15-30/h4-6,8-11,18,20,26,32H,7,12-17,19H2,1-3H3.
What are the key properties of [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate has a molecular weight of 492.62 g/mol, XLogP of 1.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3302375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).