(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

C26H29NO4 — CID 108619741

IUPAC(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCC3)C1c1cccc(C)c1
InChIInChI=1S/C26H29NO4/c1-17-7-5-10-20(15-17)23-22(25(29)26(30)27(23)13-6-14-31-2)24(28)21-12-11-18-8-3-4-9-19(18)16-21/h5,7,10-12,15-16,23,28H,3-4,6,8-9,13-14H2,1-2H3/b24-22-
InChIKeyFPPCILDUDXCXLE-GYHWCHFESA-N
MW419.52 g/mol
LogP4.33
Rot. Bonds6

About (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108619741) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108619741
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCC3)C1c1cccc(C)c1
InChIInChI=1S/C26H29NO4/c1-17-7-5-10-20(15-17)23-22(25(29)26(30)27(23)13-6-14-31-2)24(28)21-12-11-18-8-3-4-9-19(18)16-21/h5,7,10-12,15-16,23,28H,3-4,6,8-9,13-14H2,1-2H3/b24-22-
InChIKeyFPPCILDUDXCXLE-GYHWCHFESA-N
XLogP4.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619760
(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108619779
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619219
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585882
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6997030
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618356
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108643654
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108648227
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169888
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613580
(4Z)-1-butyl-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612747
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(2-methoxyethyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661455

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione (CID 108619741) is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCCC3)C1c1cccc(C)c1.
What is the InChIKey of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is FPPCILDUDXCXLE-GYHWCHFESA-N. The full InChI is InChI=1S/C26H29NO4/c1-17-7-5-10-20(15-17)23-22(25(29)26(30)27(23)13-6-14-31-2)24(28)21-12-11-18-8-3-4-9-19(18)16-21/h5,7,10-12,15-16,23,28H,3-4,6,8-9,13-14H2,1-2H3/b24-22-.
What are the key properties of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 419.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxypropyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108619741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).