(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one

C40H36Br2N4O4 — CID 6223546

IUPAC(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
SMILESCC(C)Oc1ccc(/C=C2\N=C(c3cccc(Br)c3)N(CCN3C(=O)/C(=C\c4ccc(OC(C)C)cc4)N=C3c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C40H36Br2N4O4/c1-25(2)49-33-15-11-27(12-16-33)21-35-39(47)45(37(43-35)29-7-5-9-31(41)23-29)19-20-46-38(30-8-6-10-32(42)24-30)44-36(40(46)48)22-28-13-17-34(18-14-28)50-26(3)4/h5-18,21-26H,19-20H2,1-4H3/b35-21-,36-22+
InChIKeyXFTFNNSAZRLTCY-FHNKLNMBSA-N
MW796.56 g/mol
LogP8.75
Rot. Bonds11

About (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one

(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one (PubChem CID 6223546) has the molecular formula C40H36Br2N4O4 and a molecular weight of 796.56 g/mol. Its IUPAC name is (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
PubChem CID6223546
Molecular FormulaC40H36Br2N4O4
Molecular Weight796.56 g/mol
Exact Mass794.11
IUPAC Name(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
SMILESCC(C)Oc1ccc(/C=C2\N=C(c3cccc(Br)c3)N(CCN3C(=O)/C(=C\c4ccc(OC(C)C)cc4)N=C3c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C40H36Br2N4O4/c1-25(2)49-33-15-11-27(12-16-33)21-35-39(47)45(37(43-35)29-7-5-9-31(41)23-29)19-20-46-38(30-8-6-10-32(42)24-30)44-36(40(46)48)22-28-13-17-34(18-14-28)50-26(3)4/h5-18,21-26H,19-20H2,1-4H3/b35-21-,36-22+
InChIKeyXFTFNNSAZRLTCY-FHNKLNMBSA-N
XLogP8.75
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.56
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one (CID 6223546) is (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one is CC(C)Oc1ccc(/C=C2\N=C(c3cccc(Br)c3)N(CCN3C(=O)/C(=C\c4ccc(OC(C)C)cc4)N=C3c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one?
The InChIKey is XFTFNNSAZRLTCY-FHNKLNMBSA-N. The full InChI is InChI=1S/C40H36Br2N4O4/c1-25(2)49-33-15-11-27(12-16-33)21-35-39(47)45(37(43-35)29-7-5-9-31(41)23-29)19-20-46-38(30-8-6-10-32(42)24-30)44-36(40(46)48)22-28-13-17-34(18-14-28)50-26(3)4/h5-18,21-26H,19-20H2,1-4H3/b35-21-,36-22+.
What are the key properties of (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one?
(5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one has a molecular weight of 796.56 g/mol, XLogP of 8.75, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3-bromophenyl)-3-[2-[(4E)-2-(3-bromophenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 6223546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).