1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene

C47H61N5O4 — CID 165005517

IUPAC1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene
SMILESC=C(C)C(=O)NC(C)C.C=C(C)C(=O)OC.C=CN1CCCC1=O.C=Cc1ccc(C)cc1.C=Cc1ccccc1.C=Cc1ccncc1.C=Cn1ccnc1
InChIInChI=1S/C9H10.C8H8.C7H13NO.C7H7N.C6H9NO.C5H6N2.C5H8O2/c1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8;1-5(2)7(9)8-6(3)4;1-2-7-3-5-8-6-4-7;1-2-7-5-3-4-6(7)8;1-2-7-4-3-6-5-7;1-4(2)5(6)7-3/h3-7H,1H2,2H3;2-7H,1H2;6H,1H2,2-4H3,(H,8,9);2-6H,1H2;2H,1,3-5H2;2-5H,1H2;1H2,2-3H3
InChIKeyIXAYYAPFZZXDKO-UHFFFAOYSA-N
MW760.04 g/mol
LogP10.25
Rot. Bonds8

About 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene

1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene (PubChem CID 165005517) has the molecular formula C47H61N5O4 and a molecular weight of 760.04 g/mol. Its IUPAC name is 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene.

Molecular Properties

Compound Name1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene
PubChem CID165005517
Molecular FormulaC47H61N5O4
Molecular Weight760.04 g/mol
Exact Mass759.47
IUPAC Name1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene
SMILESC=C(C)C(=O)NC(C)C.C=C(C)C(=O)OC.C=CN1CCCC1=O.C=Cc1ccc(C)cc1.C=Cc1ccccc1.C=Cc1ccncc1.C=Cn1ccnc1
InChIInChI=1S/C9H10.C8H8.C7H13NO.C7H7N.C6H9NO.C5H6N2.C5H8O2/c1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8;1-5(2)7(9)8-6(3)4;1-2-7-3-5-8-6-4-7;1-2-7-5-3-4-6(7)8;1-2-7-4-3-6-5-7;1-4(2)5(6)7-3/h3-7H,1H2,2H3;2-7H,1H2;6H,1H2,2-4H3,(H,8,9);2-6H,1H2;2H,1,3-5H2;2-5H,1H2;1H2,2-3H3
InChIKeyIXAYYAPFZZXDKO-UHFFFAOYSA-N
XLogP10.25
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.04
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene?
The IUPAC name of 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene (CID 165005517) is 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene.
What is the SMILES notation for 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene?
The canonical SMILES for 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene is C=C(C)C(=O)NC(C)C.C=C(C)C(=O)OC.C=CN1CCCC1=O.C=Cc1ccc(C)cc1.C=Cc1ccccc1.C=Cc1ccncc1.C=Cn1ccnc1.
What is the InChIKey of 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene?
The InChIKey is IXAYYAPFZZXDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H8.C7H13NO.C7H7N.C6H9NO.C5H6N2.C5H8O2/c1-3-9-6-4-8(2)5-7-9;1-2-8-6-4-3-5-7-8;1-5(2)7(9)8-6(3)4;1-2-7-3-5-8-6-4-7;1-2-7-5-3-4-6(7)8;1-2-7-4-3-6-5-7;1-4(2)5(6)7-3/h3-7H,1H2,2H3;2-7H,1H2;6H,1H2,2-4H3,(H,8,9);2-6H,1H2;2H,1,3-5H2;2-5H,1H2;1H2,2-3H3.
What are the key properties of 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene?
1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene has a molecular weight of 760.04 g/mol, XLogP of 10.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylimidazole;1-ethenyl-4-methylbenzene;4-ethenylpyridine;1-ethenylpyrrolidin-2-one;methyl 2-methylprop-2-enoate;2-methyl-N-propan-2-ylprop-2-enamide;styrene is sourced from PubChem (CID 165005517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).