butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene

C23H26F2O2 — CID 122130554

IUPACbutyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene
SMILESC=CC(=O)OCCCC.C=Cc1cc(F)ccc1F.C=Cc1ccccc1
InChIInChI=1S/C8H6F2.C8H8.C7H12O2/c1-2-6-5-7(9)3-4-8(6)10;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h2-5H,1H2;2-7H,1H2;4H,2-3,5-6H2,1H3
InChIKeyCVFVSQQCAJUJGQ-UHFFFAOYSA-N
MW372.46 g/mol
LogP6.45
Rot. Bonds6

About butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene

butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene (PubChem CID 122130554) has the molecular formula C23H26F2O2 and a molecular weight of 372.46 g/mol. Its IUPAC name is butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene.

Molecular Properties

Compound Namebutyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene
PubChem CID122130554
Molecular FormulaC23H26F2O2
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Namebutyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene
SMILESC=CC(=O)OCCCC.C=Cc1cc(F)ccc1F.C=Cc1ccccc1
InChIInChI=1S/C8H6F2.C8H8.C7H12O2/c1-2-6-5-7(9)3-4-8(6)10;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h2-5H,1H2;2-7H,1H2;4H,2-3,5-6H2,1H3
InChIKeyCVFVSQQCAJUJGQ-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1,2-bis(ethenyl)benzene;butyl prop-2-enoate;styrene
CID 6454035
butyl prop-2-enoate;styrene
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bis(butyl prop-2-enoate);styrene
CID 175337841
styrene;tridecyl prop-2-enoate
CID 70120047
butyl prop-2-enoate;styrene;2,2,2-trifluoroethyl prop-2-enoate
CID 67725211
dibutyl but-2-enedioate;styrene
CID 70528436
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;styrene
CID 70469548
butyl prop-2-enoate;hex-2-enedioic acid;styrene
CID 159185710
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;3-hydroxypropyl prop-2-enoate;prop-2-enoic acid;styrene
CID 158235097
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
butyl prop-2-enoate;1,2-xylene
CID 70409011
N-methylprop-2-enamide;octyl prop-2-enoate;prop-1-ene;styrene
CID 91287712

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene?
The IUPAC name of butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene (CID 122130554) is butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene.
What is the SMILES notation for butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene?
The canonical SMILES for butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene is C=CC(=O)OCCCC.C=Cc1cc(F)ccc1F.C=Cc1ccccc1.
What is the InChIKey of butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene?
The InChIKey is CVFVSQQCAJUJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2.C8H8.C7H12O2/c1-2-6-5-7(9)3-4-8(6)10;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2/h2-5H,1H2;2-7H,1H2;4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene?
butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene has a molecular weight of 372.46 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;2-ethenyl-1,4-difluorobenzene;styrene is sourced from PubChem (CID 122130554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).