(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C27H29NO5 — CID 108612506

IUPAC(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C27H29NO5/c1-32-21-12-9-17(10-13-21)24-23(26(30)27(31)28(24)20-7-3-2-4-8-20)25(29)19-11-14-22-18(16-19)6-5-15-33-22/h9-14,16,20,24,29H,2-8,15H2,1H3/b25-23-
InChIKeyRGDUKESZAFPTTK-BZZOAKBMSA-N
MW447.53 g/mol
LogP4.77
Rot. Bonds4

About (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612506) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108612506
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C27H29NO5/c1-32-21-12-9-17(10-13-21)24-23(26(30)27(31)28(24)20-7-3-2-4-8-20)25(29)19-11-14-22-18(16-19)6-5-15-33-22/h9-14,16,20,24,29H,2-8,15H2,1H3/b25-23-
InChIKeyRGDUKESZAFPTTK-BZZOAKBMSA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.77
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

(4Z)-5-(4-chlorophenyl)-1-cyclopentyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 108641771
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634616
(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108648148
(4Z)-1-cyclopentyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613030
(4Z)-1-cyclopentyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108663313
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600501
(4Z)-1-cyclopentyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614009
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613004
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617350
(4Z)-1-cyclohexyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612474
methyl 2-[4-[(3Z)-3-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108697503
(4Z)-1-cyclohexyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634556

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612506) is (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is RGDUKESZAFPTTK-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H29NO5/c1-32-21-12-9-17(10-13-21)24-23(26(30)27(31)28(24)20-7-3-2-4-8-20)25(29)19-11-14-22-18(16-19)6-5-15-33-22/h9-14,16,20,24,29H,2-8,15H2,1H3/b25-23-.
What are the key properties of (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-cyclohexyl-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).