(3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one

C28H27NO3 — CID 141253575

IUPAC(3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one
SMILESCCc1ccc(Oc2ccc(C3=C/C(=C/c4ccc(OC(C)C)cc4)C(=O)N3)cc2)cc1
InChIInChI=1S/C28H27NO3/c1-4-20-5-11-25(12-6-20)32-26-15-9-22(10-16-26)27-18-23(28(30)29-27)17-21-7-13-24(14-8-21)31-19(2)3/h5-19H,4H2,1-3H3,(H,29,30)/b23-17-
InChIKeyRDKKOCNXHGKTBH-QJOMJCCJSA-N
MW425.53 g/mol
LogP6.38
Rot. Bonds7

About (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one

(3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one (PubChem CID 141253575) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one.

Molecular Properties

Compound Name(3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one
PubChem CID141253575
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one
SMILESCCc1ccc(Oc2ccc(C3=C/C(=C/c4ccc(OC(C)C)cc4)C(=O)N3)cc2)cc1
InChIInChI=1S/C28H27NO3/c1-4-20-5-11-25(12-6-20)32-26-15-9-22(10-16-26)27-18-23(28(30)29-27)17-21-7-13-24(14-8-21)31-19(2)3/h5-19H,4H2,1-3H3,(H,29,30)/b23-17-
InChIKeyRDKKOCNXHGKTBH-QJOMJCCJSA-N
XLogP6.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-chlorophenyl)methylidene]-5-(4-phenoxyphenyl)-1H-pyrrol-2-one
CID 5277452
(4E)-2-ethyl-4-[(4-propan-2-yloxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895029
(5E)-1-(4-ethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6069083
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
2-(4-ethylphenyl)imino-3-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4308575
5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 883209
(4E)-2-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895030
5-[4-(4-propan-2-yloxyphenyl)butylidene]-1,3-thiazolidine-2,4-dione
CID 57002126
(4-ethylphenyl)-(4-propan-2-yloxyphenyl)methanamine
CID 43120931
4-[4-(4-propan-2-yloxyphenyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]anilino]benzaldehyde
CID 168953005
1-ethyl-4-[4-[(E)-pent-1-enyl]phenoxy]benzene
CID 22991130
(2Z)-2-[(4-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642964

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one?
The IUPAC name of (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one (CID 141253575) is (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one.
What is the SMILES notation for (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one?
The canonical SMILES for (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one is CCc1ccc(Oc2ccc(C3=C/C(=C/c4ccc(OC(C)C)cc4)C(=O)N3)cc2)cc1.
What is the InChIKey of (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one?
The InChIKey is RDKKOCNXHGKTBH-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H27NO3/c1-4-20-5-11-25(12-6-20)32-26-15-9-22(10-16-26)27-18-23(28(30)29-27)17-21-7-13-24(14-8-21)31-19(2)3/h5-19H,4H2,1-3H3,(H,29,30)/b23-17-.
What are the key properties of (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one?
(3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one has a molecular weight of 425.53 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[4-(4-ethylphenoxy)phenyl]-3-[(4-propan-2-yloxyphenyl)methylidene]-1H-pyrrol-2-one is sourced from PubChem (CID 141253575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).