2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid

C27H29NO4Si — CID 54066220

IUPAC2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid
SMILESCCO[Si](C)(C)CCCOc1ccc(C(=O)O)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C27H29NO4Si/c1-4-32-33(2,3)17-5-16-31-24-14-15-25(27(29)30)26(18-24)23-12-10-22(11-13-23)21-8-6-20(19-28)7-9-21/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,30)
InChIKeyMDEKKWGSLANVDO-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.60
Rot. Bonds10

About 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid

2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid (PubChem CID 54066220) has the molecular formula C27H29NO4Si and a molecular weight of 459.62 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid
PubChem CID54066220
Molecular FormulaC27H29NO4Si
Molecular Weight459.62 g/mol
Exact Mass459.19
IUPAC Name2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid
SMILESCCO[Si](C)(C)CCCOc1ccc(C(=O)O)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c1
InChIInChI=1S/C27H29NO4Si/c1-4-32-33(2,3)17-5-16-31-24-14-15-25(27(29)30)26(18-24)23-12-10-22(11-13-23)21-8-6-20(19-28)7-9-21/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,30)
InChIKeyMDEKKWGSLANVDO-UHFFFAOYSA-N
XLogP6.60
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-[5-[dimethyl(trimethylsilyloxy)silyl]pentoxy]-2-[4-(4-pentylphenyl)phenyl]benzoic acid
CID 19972164
4-(2-ethoxyethoxy)-2-phenylbenzoic acid
CID 70387359
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-acetyloxy-4-[5-(4-cyanophenoxy)pentoxy]benzoic acid
CID 19381512
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929
4-amino-2-(4-ethoxyphenyl)benzoic acid
CID 82299863
4-chloro-2-(4-ethoxyphenyl)benzoic acid
CID 107989630
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid?
The IUPAC name of 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid (CID 54066220) is 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid.
What is the SMILES notation for 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid?
The canonical SMILES for 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid is CCO[Si](C)(C)CCCOc1ccc(C(=O)O)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c1.
What is the InChIKey of 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid?
The InChIKey is MDEKKWGSLANVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4Si/c1-4-32-33(2,3)17-5-16-31-24-14-15-25(27(29)30)26(18-24)23-12-10-22(11-13-23)21-8-6-20(19-28)7-9-21/h6-15,18H,4-5,16-17H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid?
2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid has a molecular weight of 459.62 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)phenyl]-4-[3-[ethoxy(dimethyl)silyl]propoxy]benzoic acid is sourced from PubChem (CID 54066220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).