4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

C27H23NO6 — CID 108607408

IUPAC4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C1C(=O)N(Cc2ccc(C(=O)O)cc2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H23NO6/c29-24(20-12-11-17-4-1-2-5-19(17)14-20)22-23(21-6-3-13-34-21)28(26(31)25(22)30)15-16-7-9-18(10-8-16)27(32)33/h3,6-14,23,29H,1-2,4-5,15H2,(H,32,33)/b24-22-
InChIKeyFSBDISXQADYPFM-GYHWCHFESA-N
MW457.48 g/mol
LogP4.48
Rot. Bonds5

About 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid

4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 108607408) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
PubChem CID108607408
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C1C(=O)N(Cc2ccc(C(=O)O)cc2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C27H23NO6/c29-24(20-12-11-17-4-1-2-5-19(17)14-20)22-23(21-6-3-13-34-21)28(26(31)25(22)30)15-16-7-9-18(10-8-16)27(32)33/h3,6-14,23,29H,1-2,4-5,15H2,(H,32,33)/b24-22-
InChIKeyFSBDISXQADYPFM-GYHWCHFESA-N
XLogP4.48
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108607452
(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108656081
(4Z)-1-cyclopentyl-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108657030
(4Z)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108655139
methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607321
(4Z)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108656830
(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108653226
(4Z)-5-(furan-2-yl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108685713
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108656201
(4Z)-1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608286
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 108656178
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108655886

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid (CID 108607408) is 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is O=C1C(=O)N(Cc2ccc(C(=O)O)cc2)C(c2ccco2)/C1=C(/O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is FSBDISXQADYPFM-GYHWCHFESA-N. The full InChI is InChI=1S/C27H23NO6/c29-24(20-12-11-17-4-1-2-5-19(17)14-20)22-23(21-6-3-13-34-21)28(26(31)25(22)30)15-16-7-9-18(10-8-16)27(32)33/h3,6-14,23,29H,1-2,4-5,15H2,(H,32,33)/b24-22-.
What are the key properties of 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 457.48 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 108607408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).