[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate

C30H24O2 — CID 58203279

IUPAC[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C=Cc2ccc(C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H24O2/c1-2-29(31)32-28-21-17-24(18-22-28)14-13-23-15-19-27(20-16-23)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h2-22,30H,1H2
InChIKeyXWJWLXCMZNAKHZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP7.13
Rot. Bonds7

About [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate

[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate (PubChem CID 58203279) has the molecular formula C30H24O2 and a molecular weight of 416.52 g/mol. Its IUPAC name is [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
PubChem CID58203279
Molecular FormulaC30H24O2
Molecular Weight416.52 g/mol
Exact Mass416.18
IUPAC Name[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C=Cc2ccc(C(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H24O2/c1-2-29(31)32-28-21-17-24(18-22-28)14-13-23-15-19-27(20-16-23)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h2-22,30H,1H2
InChIKeyXWJWLXCMZNAKHZ-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
1-benzhydryl-4-(2-phenylethenyl)benzene
CID 90954362
phenyl prop-2-enoate;triphenylene
CID 159225619
[4-(2-hydroxy-2-phenylacetyl)phenyl] prop-2-enoate;methoxymethane
CID 175164297
3-(4-prop-2-enoyloxyphenyl)prop-2-enyl prop-2-enoate
CID 54376177
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
oxirane;phenyl prop-2-enoate
CID 87443709
[4-[(4-hydroxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl] prop-2-enoate
CID 118402998
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
[4-(4-methyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 59302166

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate (CID 58203279) is [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C=Cc2ccc(C(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate?
The InChIKey is XWJWLXCMZNAKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O2/c1-2-29(31)32-28-21-17-24(18-22-28)14-13-23-15-19-27(20-16-23)30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h2-22,30H,1H2.
What are the key properties of [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate?
[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate has a molecular weight of 416.52 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58203279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).