4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate

C20H17ClNO3- — CID 2239101

IUPAC4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc1Cl
InChIInChI=1S/C20H18ClNO3/c1-3-13(2)25-19-9-4-14(11-18(19)21)10-17(12-22)15-5-7-16(8-6-15)20(23)24/h4-11,13H,3H2,1-2H3,(H,23,24)/p-1/b17-10-/t13-/m0/s1
InChIKeyLXCKUPKXTKPQQN-NWRYFCBHSA-M
MW354.81 g/mol
LogP3.94
Rot. Bonds6

About 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate

4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate (PubChem CID 2239101) has the molecular formula C20H17ClNO3- and a molecular weight of 354.81 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
PubChem CID2239101
Molecular FormulaC20H17ClNO3-
Molecular Weight354.81 g/mol
Exact Mass354.09
IUPAC Name4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
SMILESCC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc1Cl
InChIInChI=1S/C20H18ClNO3/c1-3-13(2)25-19-9-4-14(11-18(19)21)10-17(12-22)15-5-7-16(8-6-15)20(23)24/h4-11,13H,3H2,1-2H3,(H,23,24)/p-1/b17-10-/t13-/m0/s1
InChIKeyLXCKUPKXTKPQQN-NWRYFCBHSA-M
XLogP3.94
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.94
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'}

Analyze 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549123
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
CID 7368582
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3366719
3-(4-butan-2-yloxy-3-chlorophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 4223161
(Z)-3-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126019467
(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 40989984
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126397295

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate?
The IUPAC name of 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate (CID 2239101) is 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate.
What is the SMILES notation for 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate?
The canonical SMILES for 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate is CC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc1Cl.
What is the InChIKey of 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate?
The InChIKey is LXCKUPKXTKPQQN-NWRYFCBHSA-M. The full InChI is InChI=1S/C20H18ClNO3/c1-3-13(2)25-19-9-4-14(11-18(19)21)10-17(12-22)15-5-7-16(8-6-15)20(23)24/h4-11,13H,3H2,1-2H3,(H,23,24)/p-1/b17-10-/t13-/m0/s1.
What are the key properties of 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate?
4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate has a molecular weight of 354.81 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate is sourced from PubChem (CID 2239101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).