methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene

C35H34N2O4 — CID 158306095

IUPACmethyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene
SMILESC=C(C)C(=O)OC.C=Cc1ccccc1.CC(C#N)=CC=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C12H11N.C10H7NO2.C8H8.C5H8O2/c1-11(10-13)6-5-9-12-7-3-2-4-8-12;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h2-9H,1H3;1-7H;2-7H,1H2;1H2,2-3H3
InChIKeyGNCFMXWPVZWRCU-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.35
Rot. Bonds5

About methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene

methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene (PubChem CID 158306095) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene
PubChem CID158306095
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Namemethyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene
SMILESC=C(C)C(=O)OC.C=Cc1ccccc1.CC(C#N)=CC=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C12H11N.C10H7NO2.C8H8.C5H8O2/c1-11(10-13)6-5-9-12-7-3-2-4-8-12;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h2-9H,1H3;1-7H;2-7H,1H2;1H2,2-3H3
InChIKeyGNCFMXWPVZWRCU-UHFFFAOYSA-N
XLogP7.35
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;1-phenylpyrrole-2,5-dione
CID 159385426
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 170852302
1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
CID 6454412
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
CID 175334987
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
CID 88501534
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
1-chloroprop-2-enylbenzene;methyl 2-methylprop-2-enoate;styrene
CID 158716634
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
phenyl 2-methylprop-2-enoate;styrene
CID 22227486

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene?
The IUPAC name of methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene (CID 158306095) is methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene.
What is the SMILES notation for methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene?
The canonical SMILES for methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene is C=C(C)C(=O)OC.C=Cc1ccccc1.CC(C#N)=CC=Cc1ccccc1.O=C1C=CC(=O)N1c1ccccc1.
What is the InChIKey of methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene?
The InChIKey is GNCFMXWPVZWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N.C10H7NO2.C8H8.C5H8O2/c1-11(10-13)6-5-9-12-7-3-2-4-8-12;12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-4(2)5(6)7-3/h2-9H,1H3;1-7H;2-7H,1H2;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene?
methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene has a molecular weight of 546.67 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;2-methyl-5-phenylpenta-2,4-dienenitrile;1-phenylpyrrole-2,5-dione;styrene is sourced from PubChem (CID 158306095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).