(5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione

C27H25N3O3 — CID 15983730

IUPAC(5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c31-26-25(18-20-8-10-21(11-9-20)19-29-16-4-5-17-29)28-27(32)30(26)22-12-14-24(15-13-22)33-23-6-2-1-3-7-23/h1-3,6-15,18H,4-5,16-17,19H2,(H,28,32)/b25-18-
InChIKeyYBQBUHQJMXMCKL-BWAHOGKJSA-N
MW439.52 g/mol
LogP5.17
Rot. Bonds6

About (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione

(5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 15983730) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione
PubChem CID15983730
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c31-26-25(18-20-8-10-21(11-9-20)19-29-16-4-5-17-29)28-27(32)30(26)22-12-14-24(15-13-22)33-23-6-2-1-3-7-23/h1-3,6-15,18H,4-5,16-17,19H2,(H,28,32)/b25-18-
InChIKeyYBQBUHQJMXMCKL-BWAHOGKJSA-N
XLogP5.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione (CID 15983730) is (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione is O=C1N/C(=C\c2ccc(CN3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione?
The InChIKey is YBQBUHQJMXMCKL-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-26-25(18-20-8-10-21(11-9-20)19-29-16-4-5-17-29)28-27(32)30(26)22-12-14-24(15-13-22)33-23-6-2-1-3-7-23/h1-3,6-15,18H,4-5,16-17,19H2,(H,28,32)/b25-18-.
What are the key properties of (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione?
(5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 439.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-phenoxyphenyl)-5-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 15983730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).