but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

C37H40N4O8-2 — CID 53425438

IUPACbut-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCn2c(CN3CCN(CC=Cc4ccccc4)CC3)nc3ccccc32)cc(OC)c1OC.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C33H38N4O4.C4H4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25;5-3(6)1-2-4(7)8/h4-14,22-23H,15-21,24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyFJWZENFZAUZQJQ-UHFFFAOYSA-L
MW668.75 g/mol
LogP2.21
Rot. Bonds14

About but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one

but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 53425438) has the molecular formula C37H40N4O8-2 and a molecular weight of 668.75 g/mol. Its IUPAC name is but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Namebut-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID53425438
Molecular FormulaC37H40N4O8-2
Molecular Weight668.75 g/mol
Exact Mass668.29
IUPAC Namebut-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(C(=O)CCn2c(CN3CCN(CC=Cc4ccccc4)CC3)nc3ccccc32)cc(OC)c1OC.O=C([O-])C=CC(=O)[O-]
InChIInChI=1S/C33H38N4O4.C4H4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25;5-3(6)1-2-4(7)8/h4-14,22-23H,15-21,24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2
InChIKeyFJWZENFZAUZQJQ-UHFFFAOYSA-L
XLogP2.21
TPSA149.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one (CID 53425438) is but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(C(=O)CCn2c(CN3CCN(CC=Cc4ccccc4)CC3)nc3ccccc32)cc(OC)c1OC.O=C([O-])C=CC(=O)[O-].
What is the InChIKey of but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is FJWZENFZAUZQJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H38N4O4.C4H4O4/c1-39-30-22-26(23-31(40-2)33(30)41-3)29(38)15-17-37-28-14-8-7-13-27(28)34-32(37)24-36-20-18-35(19-21-36)16-9-12-25-10-5-4-6-11-25;5-3(6)1-2-4(7)8/h4-14,22-23H,15-21,24H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2.
What are the key properties of but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one?
but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 668.75 g/mol, XLogP of 2.21, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioate;3-[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzimidazol-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 53425438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).