(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid

C13H15NO3Si — CID 178195372

IUPAC(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
SMILESC[Si](C)(C)Oc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C13H15NO3Si/c1-18(2,3)17-12-6-4-10(5-7-12)8-11(9-14)13(15)16/h4-8H,1-3H3,(H,15,16)/b11-8+
InChIKeyXJRBFFZEJQIHPX-DHZHZOJOSA-N
MW261.35 g/mol
LogP2.89
Rot. Bonds4

About (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid

(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid (PubChem CID 178195372) has the molecular formula C13H15NO3Si and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
PubChem CID178195372
Molecular FormulaC13H15NO3Si
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid
SMILESC[Si](C)(C)Oc1ccc(/C=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C13H15NO3Si/c1-18(2,3)17-12-6-4-10(5-7-12)8-11(9-14)13(15)16/h4-8H,1-3H3,(H,15,16)/b11-8+
InChIKeyXJRBFFZEJQIHPX-DHZHZOJOSA-N
XLogP2.89
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
(Z)-2-cyano-3-(3,5-dimethoxyphenyl)prop-2-enoic acid
CID 99646704
(E)-2-cyano-3-(4-nitrophenyl)prop-2-enoic acid
CID 5328789
(Z)-3-[4-[3-[5-[3-[4-[(Z)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-3-[3-[4-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]-2-hydroxypropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 174348103
2-cyano-3-(3,5-dihydroxyphenyl)prop-2-enoic acid
CID 73116628
2-cyano-3-(furan-3-yl)prop-2-enoic acid
CID 54244772

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid (CID 178195372) is (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid is C[Si](C)(C)Oc1ccc(/C=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid?
The InChIKey is XJRBFFZEJQIHPX-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H15NO3Si/c1-18(2,3)17-12-6-4-10(5-7-12)8-11(9-14)13(15)16/h4-8H,1-3H3,(H,15,16)/b11-8+.
What are the key properties of (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid?
(E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid has a molecular weight of 261.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-trimethylsilyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 178195372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).