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

C27H21F2NO4 — CID 108581965

IUPAC(4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H21F2NO4/c28-21-12-9-19(14-22(21)29)30-24(16-7-10-20(31)11-8-16)23(26(33)27(30)34)25(32)18-6-5-15-3-1-2-4-17(15)13-18/h5-14,24,31-32H,1-4H2/b25-23-
InChIKeyZQPMSSYOWVDPNW-BZZOAKBMSA-N
MW461.46 g/mol
LogP5.18
Rot. Bonds3

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

(4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108581965) has the molecular formula C27H21F2NO4 and a molecular weight of 461.46 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID108581965
Molecular FormulaC27H21F2NO4
Molecular Weight461.46 g/mol
Exact Mass461.14
IUPAC Name(4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H21F2NO4/c28-21-12-9-19(14-22(21)29)30-24(16-7-10-20(31)11-8-16)23(26(33)27(30)34)25(32)18-6-5-15-3-1-2-4-17(15)13-18/h5-14,24,31-32H,1-4H2/b25-23-
InChIKeyZQPMSSYOWVDPNW-BZZOAKBMSA-N
XLogP5.18
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(3,4-difluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638010
(4Z)-1-(4-fluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108616449
(4Z)-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108582139
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582226
(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108581791
(4Z)-1-(3-chloro-4-fluorophenyl)-5-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108683197
(4E)-1-(3,4-difluorophenyl)-5-(4-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600782
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)pyrrolidine-2,3-dione
CID 154071962
(4Z)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108679122
(4Z)-1-(4-ethylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638353
(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108688665
(4E)-5-(2-fluorophenyl)-1-(3-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108644550

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108581965) is (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(F)c(F)c2)C(c2ccc(O)cc2)/C1=C(/O)c1ccc2c(c1)CCCC2.
What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is ZQPMSSYOWVDPNW-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H21F2NO4/c28-21-12-9-19(14-22(21)29)30-24(16-7-10-20(31)11-8-16)23(26(33)27(30)34)25(32)18-6-5-15-3-1-2-4-17(15)13-18/h5-14,24,31-32H,1-4H2/b25-23-.
What are the key properties of (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 461.46 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-difluorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108581965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).