(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

C25H21BrN2O4 — CID 45105651

IUPAC(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H21BrN2O4/c1-30-21-14-16(15-22(31-2)23(21)32-3)13-20-25(29)28(19-11-9-18(26)10-12-19)24(27-20)17-7-5-4-6-8-17/h4-15H,1-3H3/b20-13-
InChIKeyPTCJBZZRBFOVIE-MOSHPQCFSA-N
MW493.36 g/mol
LogP5.31
Rot. Bonds6

About (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one

(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 45105651) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
PubChem CID45105651
Molecular FormulaC25H21BrN2O4
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H21BrN2O4/c1-30-21-14-16(15-22(31-2)23(21)32-3)13-20-25(29)28(19-11-9-18(26)10-12-19)24(27-20)17-7-5-4-6-8-17/h4-15H,1-3H3/b20-13-
InChIKeyPTCJBZZRBFOVIE-MOSHPQCFSA-N
XLogP5.31
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', '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-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one (CID 45105651) is (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is PTCJBZZRBFOVIE-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-30-21-14-16(15-22(31-2)23(21)32-3)13-20-25(29)28(19-11-9-18(26)10-12-19)24(27-20)17-7-5-4-6-8-17/h4-15H,1-3H3/b20-13-.
What are the key properties of (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one?
(5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 493.36 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 45105651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).