2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one

C31H29ClN2O5 — CID 91451610

About 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one (PubChem CID 91451610) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one.

Molecular Properties

• Compound Name: 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
• PubChem CID: 91451610
• Molecular Formula: C31H29ClN2O5
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.18
• IUPAC Name: 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
• SMILES: COc1cccc(Cc2c(C(C(C)C)C3CN=C(c4ccc5c(c4)OCO5)N3)oc3cc(Cl)ccc3c2=O)c1
• InChI: InChI=1S/C31H29ClN2O5/c1-17(2)28(24-15-33-31(34-24)19-7-10-25-27(13-19)38-16-37-25)30-23(12-18-5-4-6-21(11-18)36-3)29(35)22-9-8-20(32)14-26(22)39-30/h4-11,13-14,17,24,28H,12,15-16H2,1-3H3,(H,33,34)
• InChIKey: RCUICOBMMSZKQS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?

The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one (CID 91451610) is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one.

What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?

The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one is COc1cccc(Cc2c(C(C(C)C)C3CN=C(c4ccc5c(c4)OCO5)N3)oc3cc(Cl)ccc3c2=O)c1.

What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?

The InChIKey is RCUICOBMMSZKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-17(2)28(24-15-33-31(34-24)19-7-10-25-27(13-19)38-16-37-25)30-23(12-18-5-4-6-21(11-18)36-3)29(35)22-9-8-20(32)14-26(22)39-30/h4-11,13-14,17,24,28H,12,15-16H2,1-3H3,(H,33,34).

What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one has a molecular weight of 545.04 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-imidazol-5-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one is sourced from PubChem (CID 91451610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).