[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate

C23H24N2O5 — CID 135620268

IUPAC[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H24N2O5/c1-3-4-7-15-10-12-16(13-11-15)22(27)30-14-19(26)20(23(28)29-2)21-24-17-8-5-6-9-18(17)25-21/h5-6,8-13,26H,3-4,7,14H2,1-2H3,(H,24,25)/b20-19+
InChIKeySPDSFPJPNJWEBI-FMQUCBEESA-N
MW408.45 g/mol
LogP4.20
Rot. Bonds8

About [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate

[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate (PubChem CID 135620268) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate.

Molecular Properties

Compound Name[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate
PubChem CID135620268
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C23H24N2O5/c1-3-4-7-15-10-12-16(13-11-15)22(27)30-14-19(26)20(23(28)29-2)21-24-17-8-5-6-9-18(17)25-21/h5-6,8-13,26H,3-4,7,14H2,1-2H3,(H,24,25)/b20-19+
InChIKeySPDSFPJPNJWEBI-FMQUCBEESA-N
XLogP4.20
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-2-(1H-benzimidazol-2-yl)-4-[2-(4-ethoxyphenyl)acetyl]oxy-3-hydroxybut-2-enoate
CID 135557750
[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 135620370
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-propoxybenzoate
CID 135845693
methyl (Z)-2-(1H-benzimidazol-2-yl)-4-(2-fluorophenyl)sulfanyl-3-hydroxybut-2-enoate
CID 166435236
[(E)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-bromobenzoate
CID 137265746
methyl (E)-2-(1H-benzimidazol-2-yl)-4-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxybut-2-enoate
CID 135842977
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4-dimethoxybenzoate
CID 4013226
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3,4,5-trimethoxybenzoate
CID 3948705
ethyl 4-octylbenzoate
CID 19591720
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 135788617
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
1H-benzimidazole-2-carbonyl(butylcarbamoyl)carbamic acid
CID 23218288

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate?
The IUPAC name of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate (CID 135620268) is [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate.
What is the SMILES notation for [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate?
The canonical SMILES for [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC/C(O)=C(\C(=O)OC)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate?
The InChIKey is SPDSFPJPNJWEBI-FMQUCBEESA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-4-7-15-10-12-16(13-11-15)22(27)30-14-19(26)20(23(28)29-2)21-24-17-8-5-6-9-18(17)25-21/h5-6,8-13,26H,3-4,7,14H2,1-2H3,(H,24,25)/b20-19+.
What are the key properties of [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate?
[(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate has a molecular weight of 408.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1H-benzimidazol-2-yl)-2-hydroxy-4-methoxy-4-oxobut-2-enyl] 4-butylbenzoate is sourced from PubChem (CID 135620268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).