(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate

C25H35N3O3 — CID 70533515

IUPAC(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCc1ccc(/C=C/C(=O)Oc2nc[nH]c2C(N)=O)cc1
InChIInChI=1S/C25H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)17-18-22(29)31-25-23(24(26)30)27-19-28-25/h13-19H,2-12H2,1H3,(H2,26,30)(H,27,28)/b18-17+
InChIKeyIYYRSXQXJHVEOZ-ISLYRVAYSA-N
MW425.57 g/mol
LogP5.59
Rot. Bonds15

About (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate

(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate (PubChem CID 70533515) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate
PubChem CID70533515
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate
SMILESCCCCCCCCCCCCc1ccc(/C=C/C(=O)Oc2nc[nH]c2C(N)=O)cc1
InChIInChI=1S/C25H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)17-18-22(29)31-25-23(24(26)30)27-19-28-25/h13-19H,2-12H2,1H3,(H2,26,30)(H,27,28)/b18-17+
InChIKeyIYYRSXQXJHVEOZ-ISLYRVAYSA-N
XLogP5.59
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
(4-carbamoyl-3-chlorophenyl) 3-(4-heptylphenyl)prop-2-enoate
CID 54185324
(4-hexylphenyl) (E)-3-(4-bromophenyl)prop-2-enoate
CID 6278165
methyl (E)-3-[4-(4-heptylphenyl)phenyl]prop-2-enoate
CID 21182316
(4-cyanophenyl) 3-(4-octylphenyl)prop-2-enoate
CID 54109812
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
4-O-(5-carbamoyl-1H-imidazol-4-yl) 1-O-octyl benzene-1,4-dicarboxylate
CID 54106825
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
2-[(E)-3-(4-heptylphenyl)prop-2-enoyl]oxyethyl 2,2-dimethylbutanoate
CID 155639547
(5-carbamoyl-1H-imidazol-4-yl) prop-2-enoate
CID 70553499

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate?
The IUPAC name of (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate (CID 70533515) is (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate.
What is the SMILES notation for (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate?
The canonical SMILES for (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate is CCCCCCCCCCCCc1ccc(/C=C/C(=O)Oc2nc[nH]c2C(N)=O)cc1.
What is the InChIKey of (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate?
The InChIKey is IYYRSXQXJHVEOZ-ISLYRVAYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)17-18-22(29)31-25-23(24(26)30)27-19-28-25/h13-19H,2-12H2,1H3,(H2,26,30)(H,27,28)/b18-17+.
What are the key properties of (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate?
(5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate has a molecular weight of 425.57 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-1H-imidazol-4-yl) (E)-3-(4-dodecylphenyl)prop-2-enoate is sourced from PubChem (CID 70533515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).