(5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C28H28ClN3O5 — CID 40941049

About (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 40941049) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 40941049
• Molecular Formula: C28H28ClN3O5
• Molecular Weight: 522.00 g/mol
• Exact Mass: 521.17
• IUPAC Name: (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CC[C@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C28H28ClN3O5/c1-4-18(2)19-7-10-22(11-8-19)37-15-14-31-13-5-6-20(31)16-23-26(33)30-28(35)32(27(23)34)21-9-12-25(36-3)24(29)17-21/h5-13,16-18H,4,14-15H2,1-3H3,(H,30,33,35)/b23-16-/t18-/m0/s1
• InChIKey: FDBJGAIOFFNWNY-PAJXCOJRSA-N
• XLogP: 5.41
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.00
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 40941049) is (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is CC[C@H](C)c1ccc(OCCn2cccc2/C=C2/C(=O)NC(=O)N(c3ccc(OC)c(Cl)c3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is FDBJGAIOFFNWNY-PAJXCOJRSA-N. The full InChI is InChI=1S/C28H28ClN3O5/c1-4-18(2)19-7-10-22(11-8-19)37-15-14-31-13-5-6-20(31)16-23-26(33)30-28(35)32(27(23)34)21-9-12-25(36-3)24(29)17-21/h5-13,16-18H,4,14-15H2,1-3H3,(H,30,33,35)/b23-16-/t18-/m0/s1.

What are the key properties of (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?

(5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 522.00 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 40941049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).