4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate

C19H16NO3- — CID 7372122

IUPAC4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
SMILESCC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C19H17NO3/c1-13(2)23-18-9-3-14(4-10-18)11-17(12-20)15-5-7-16(8-6-15)19(21)22/h3-11,13H,1-2H3,(H,21,22)/p-1/b17-11-
InChIKeyMEGFPCIWEXBFBX-BOPFTXTBSA-M
MW306.34 g/mol
LogP2.90
Rot. Bonds5

About 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate

4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate (PubChem CID 7372122) has the molecular formula C19H16NO3- and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
PubChem CID7372122
Molecular FormulaC19H16NO3-
Molecular Weight306.34 g/mol
Exact Mass306.11
IUPAC Name4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
SMILESCC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc1
InChIInChI=1S/C19H17NO3/c1-13(2)23-18-9-3-14(4-10-18)11-17(12-20)15-5-7-16(8-6-15)19(21)22/h3-11,13H,1-2H3,(H,21,22)/p-1/b17-11-
InChIKeyMEGFPCIWEXBFBX-BOPFTXTBSA-M
XLogP2.90
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
CID 7368582
4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
CID 2239101
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823
3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
CID 2271021
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
(E)-3-[4-[(2S)-butan-2-yl]oxyphenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 124550850
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
2-methoxyethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007417

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate?
The IUPAC name of 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate (CID 7372122) is 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate.
What is the SMILES notation for 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate?
The canonical SMILES for 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate is CC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate?
The InChIKey is MEGFPCIWEXBFBX-BOPFTXTBSA-M. The full InChI is InChI=1S/C19H17NO3/c1-13(2)23-18-9-3-14(4-10-18)11-17(12-20)15-5-7-16(8-6-15)19(21)22/h3-11,13H,1-2H3,(H,21,22)/p-1/b17-11-.
What are the key properties of 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate?
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate has a molecular weight of 306.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 7372122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).