4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate

C20H17ClNO4- — CID 7368582

IUPAC4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
SMILESCOc1cc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H18ClNO4/c1-12(2)26-19-17(21)9-13(10-18(19)25-3)8-16(11-22)14-4-6-15(7-5-14)20(23)24/h4-10,12H,1-3H3,(H,23,24)/p-1/b16-8-
InChIKeyZTYUCAITJIFZOH-PXNMLYILSA-M
MW370.81 g/mol
LogP3.56
Rot. Bonds6

About 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate

4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate (PubChem CID 7368582) has the molecular formula C20H17ClNO4- and a molecular weight of 370.81 g/mol. Its IUPAC name is 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
PubChem CID7368582
Molecular FormulaC20H17ClNO4-
Molecular Weight370.81 g/mol
Exact Mass370.09
IUPAC Name4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate
SMILESCOc1cc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc(Cl)c1OC(C)C
InChIInChI=1S/C20H18ClNO4/c1-12(2)26-19-17(21)9-13(10-18(19)25-3)8-16(11-22)14-4-6-15(7-5-14)20(23)24/h4-10,12H,1-3H3,(H,23,24)/p-1/b16-8-
InChIKeyZTYUCAITJIFZOH-PXNMLYILSA-M
XLogP3.56
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
CID 2202747
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2201271
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126223192
4-[(E)-2-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-1-cyanoethenyl]benzoate
CID 2239101
4-[(E)-1-cyano-2-(4-propan-2-yloxyphenyl)ethenyl]benzoate
CID 7372122
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374799
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375026
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(Z)-2-(4-chlorophenyl)-3-(3-chloro-4-propan-2-yloxyphenyl)prop-2-enenitrile
CID 2202448
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate?
The IUPAC name of 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate (CID 7368582) is 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate.
What is the SMILES notation for 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate?
The canonical SMILES for 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate is COc1cc(/C=C(/C#N)c2ccc(C(=O)[O-])cc2)cc(Cl)c1OC(C)C.
What is the InChIKey of 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate?
The InChIKey is ZTYUCAITJIFZOH-PXNMLYILSA-M. The full InChI is InChI=1S/C20H18ClNO4/c1-12(2)26-19-17(21)9-13(10-18(19)25-3)8-16(11-22)14-4-6-15(7-5-14)20(23)24/h4-10,12H,1-3H3,(H,23,24)/p-1/b16-8-.
What are the key properties of 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate?
4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate has a molecular weight of 370.81 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-cyanoethenyl]benzoate is sourced from PubChem (CID 7368582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).