methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene

C25H26O2 — CID 88501534

IUPACmethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
SMILESC=C(C)C(=O)OC.C=CC=C(C=Cc1ccccc1)C=Cc1ccccc1
InChIInChI=1S/C20H18.C5H8O2/c1-2-9-18(14-16-19-10-5-3-6-11-19)15-17-20-12-7-4-8-13-20;1-4(2)5(6)7-3/h2-17H,1H2;1H2,2-3H3
InChIKeyTWKNMXPVIXMBJJ-UHFFFAOYSA-N
MW358.48 g/mol
LogP6.26
Rot. Bonds6

About methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene

methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene (PubChem CID 88501534) has the molecular formula C25H26O2 and a molecular weight of 358.48 g/mol. Its IUPAC name is methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene.

Molecular Properties

Compound Namemethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
PubChem CID88501534
Molecular FormulaC25H26O2
Molecular Weight358.48 g/mol
Exact Mass358.19
IUPAC Namemethyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
SMILESC=C(C)C(=O)OC.C=CC=C(C=Cc1ccccc1)C=Cc1ccccc1
InChIInChI=1S/C20H18.C5H8O2/c1-2-9-18(14-16-19-10-5-3-6-11-19)15-17-20-12-7-4-8-13-20;1-4(2)5(6)7-3/h2-17H,1H2;1H2,2-3H3
InChIKeyTWKNMXPVIXMBJJ-UHFFFAOYSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
(Z)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;styrene
CID 70445514
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87902348
[(1Z,3E,4Z)-3-prop-2-enylidenehepta-1,4-dienyl]benzene
CID 155701401
[(1E,3Z)-3-methylhexa-1,3,5-trienyl]benzene
CID 165151781
(E)-2-methylbut-2-enamide;methyl 2-methylprop-2-enoate;styrene
CID 23364974
methyl 2-methylprop-2-enoate;pyrrole-2,5-dione;styrene
CID 175334987
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
benzoic acid;bis(methyl 2-methylprop-2-enoate)
CID 91475407

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene?
The IUPAC name of methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene (CID 88501534) is methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene.
What is the SMILES notation for methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene?
The canonical SMILES for methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene is C=C(C)C(=O)OC.C=CC=C(C=Cc1ccccc1)C=Cc1ccccc1.
What is the InChIKey of methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene?
The InChIKey is TWKNMXPVIXMBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C5H8O2/c1-2-9-18(14-16-19-10-5-3-6-11-19)15-17-20-12-7-4-8-13-20;1-4(2)5(6)7-3/h2-17H,1H2;1H2,2-3H3.
What are the key properties of methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene?
methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene has a molecular weight of 358.48 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene is sourced from PubChem (CID 88501534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).