5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one

C20H20N2O4 — CID 17474848

IUPAC5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1OC(C)C
InChIInChI=1S/C20H20N2O4/c1-12(2)26-19-13(5-4-6-18(19)25-3)8-10-17(23)14-7-9-15-16(11-14)22-20(24)21-15/h4-12H,1-3H3,(H2,21,22,24)/b10-8+
InChIKeyUYBXXLWBNIKWPA-CSKARUKUSA-N
MW352.39 g/mol
LogP3.55
Rot. Bonds6

About 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one

5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 17474848) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID17474848
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1cccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1OC(C)C
InChIInChI=1S/C20H20N2O4/c1-12(2)26-19-13(5-4-6-18(19)25-3)8-10-17(23)14-7-9-15-16(11-14)22-20(24)21-15/h4-12H,1-3H3,(H2,21,22,24)/b10-8+
InChIKeyUYBXXLWBNIKWPA-CSKARUKUSA-N
XLogP3.55
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822629
1-(2,5-dimethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4822632
5-[3-(3-methoxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one
CID 154760186
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827264
1-phenyl-3-(2-propan-2-yloxyphenyl)prop-2-en-1-one
CID 70288078
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one (CID 17474848) is 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one is COc1cccc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1OC(C)C.
What is the InChIKey of 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is UYBXXLWBNIKWPA-CSKARUKUSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12(2)26-19-13(5-4-6-18(19)25-3)8-10-17(23)14-7-9-15-16(11-14)22-20(24)21-15/h4-12H,1-3H3,(H2,21,22,24)/b10-8+.
What are the key properties of 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one?
5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 352.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 17474848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).