benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C24H19NO3 — CID 7506296

IUPACbenzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO3/c1-27-22-14-12-18(13-15-22)16-21(17-25)24(26)28-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,1H3/b21-16+
InChIKeyQHLSZEIONWOFPG-LTGZKZEYSA-N
MW369.42 g/mol
LogP4.93
Rot. Bonds6

About benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7506296) has the molecular formula C24H19NO3 and a molecular weight of 369.42 g/mol. Its IUPAC name is benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7506296
Molecular FormulaC24H19NO3
Molecular Weight369.42 g/mol
Exact Mass369.14
IUPAC Namebenzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H19NO3/c1-27-22-14-12-18(13-15-22)16-21(17-25)24(26)28-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,1H3/b21-16+
InChIKeyQHLSZEIONWOFPG-LTGZKZEYSA-N
XLogP4.93
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
2-benzylidenepropanedinitrile;1-ethenyl-4-methoxybenzene;1-ethenyl-4-methylbenzene;methyl (E)-2-cyano-3-phenylprop-2-enoate;2-[(4-methylphenyl)methylidene]propanedinitrile;styrene
CID 161456801
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884636
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046

Frequently Asked Questions

What is the IUPAC name of benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 7506296) is benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is QHLSZEIONWOFPG-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H19NO3/c1-27-22-14-12-18(13-15-22)16-21(17-25)24(26)28-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16,23H,1H3/b21-16+.
What are the key properties of benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 369.42 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7506296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).