(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one

C26H28BrN3O3 — CID 167190830

IUPAC(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one
SMILESCC(C)OC1=C(C(=O)C2=CCCC=C2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O
InChIInChI=1S/C26H28BrN3O3/c1-18(2)33-25-22(24(31)20-7-4-3-5-8-20)23(19-9-11-21(27)12-10-19)30(26(25)32)15-6-14-29-16-13-28-17-29/h4,7-13,16-18,23H,3,5-6,14-15H2,1-2H3/t23-/m0/s1
InChIKeySRCJEYFDSNYHFZ-QHCPKHFHSA-N
MW510.43 g/mol
LogP5.14
Rot. Bonds9

About (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one

(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one (PubChem CID 167190830) has the molecular formula C26H28BrN3O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one
PubChem CID167190830
Molecular FormulaC26H28BrN3O3
Molecular Weight510.43 g/mol
Exact Mass509.13
IUPAC Name(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one
SMILESCC(C)OC1=C(C(=O)C2=CCCC=C2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O
InChIInChI=1S/C26H28BrN3O3/c1-18(2)33-25-22(24(31)20-7-4-3-5-8-20)23(19-9-11-21(27)12-10-19)30(26(25)32)15-6-14-29-16-13-28-17-29/h4,7-13,16-18,23H,3,5-6,14-15H2,1-2H3/t23-/m0/s1
InChIKeySRCJEYFDSNYHFZ-QHCPKHFHSA-N
XLogP5.14
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one with MolForge

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Related Compounds

3-benzoyl-4-butan-2-yloxy-1-(3-imidazol-1-ylpropyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 166998297
3-benzoyl-4-(4-bromoanilino)-2-(4-bromophenyl)-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 71462727
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 40964827
(2S)-3-acetyl-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 1112621
5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 3730553
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(5S)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1050222
(4E,5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98317892
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 1324289
5-(4-fluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 2919025
2-(3-bromophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 2910207
4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2907867

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one (CID 167190830) is (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one is CC(C)OC1=C(C(=O)C2=CCCC=C2)[C@H](c2ccc(Br)cc2)N(CCCn2ccnc2)C1=O.
What is the InChIKey of (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one?
The InChIKey is SRCJEYFDSNYHFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28BrN3O3/c1-18(2)33-25-22(24(31)20-7-4-3-5-8-20)23(19-9-11-21(27)12-10-19)30(26(25)32)15-6-14-29-16-13-28-17-29/h4,7-13,16-18,23H,3,5-6,14-15H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one?
(2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one has a molecular weight of 510.43 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-3-(cyclohexa-1,5-diene-1-carbonyl)-1-(3-imidazol-1-ylpropyl)-4-propan-2-yloxy-2H-pyrrol-5-one is sourced from PubChem (CID 167190830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).