(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid

C32H43Cl3O2Si — CID 142687817

IUPAC(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid
SMILESCCCCCC1CCC(c2ccc(-c3ccc(/C=C(\CCCCCC[Si](Cl)(Cl)Cl)C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C32H43Cl3O2Si/c1-2-3-6-9-25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)24-31(32(36)37)10-7-4-5-8-23-38(33,34)35/h13-14,17-22,24-25,27H,2-12,15-16,23H2,1H3,(H,36,37)/b31-24+
InChIKeyOXOXBYPPUWBSKY-QFMPWRQOSA-N
MW594.14 g/mol
LogP11.28
Rot. Bonds15

About (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid

(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid (PubChem CID 142687817) has the molecular formula C32H43Cl3O2Si and a molecular weight of 594.14 g/mol. Its IUPAC name is (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid
PubChem CID142687817
Molecular FormulaC32H43Cl3O2Si
Molecular Weight594.14 g/mol
Exact Mass592.21
IUPAC Name(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid
SMILESCCCCCC1CCC(c2ccc(-c3ccc(/C=C(\CCCCCC[Si](Cl)(Cl)Cl)C(=O)O)cc3)cc2)CC1
InChIInChI=1S/C32H43Cl3O2Si/c1-2-3-6-9-25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)24-31(32(36)37)10-7-4-5-8-23-38(33,34)35/h13-14,17-22,24-25,27H,2-12,15-16,23H2,1H3,(H,36,37)/b31-24+
InChIKeyOXOXBYPPUWBSKY-QFMPWRQOSA-N
XLogP11.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.14
LogP ≤ 511.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethenyl)-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 19842832
(E)-3-[4-[4-(4-trichlorosilylbutyl)cyclohexyl]phenyl]prop-2-enoic acid
CID 70126712
4-(2-methylprop-2-enoyloxy)-2-[[4-(4-pentylcyclohexyl)phenyl]methylidene]butanoic acid
CID 70289562
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(2,2-difluoroethenyl)-4-(4-nonylcyclohexyl)benzene
CID 19842787
trichloro-[3-[4-(4-decylcyclohexyl)phenoxy]propyl]silane
CID 57282253
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
(2E)-2-[(4-chlorophenyl)methylidene]-10-trichlorosilyldecanoic acid
CID 142687913
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid?
The IUPAC name of (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid (CID 142687817) is (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid.
What is the SMILES notation for (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid?
The canonical SMILES for (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid is CCCCCC1CCC(c2ccc(-c3ccc(/C=C(\CCCCCC[Si](Cl)(Cl)Cl)C(=O)O)cc3)cc2)CC1.
What is the InChIKey of (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid?
The InChIKey is OXOXBYPPUWBSKY-QFMPWRQOSA-N. The full InChI is InChI=1S/C32H43Cl3O2Si/c1-2-3-6-9-25-11-15-27(16-12-25)29-19-21-30(22-20-29)28-17-13-26(14-18-28)24-31(32(36)37)10-7-4-5-8-23-38(33,34)35/h13-14,17-22,24-25,27H,2-12,15-16,23H2,1H3,(H,36,37)/b31-24+.
What are the key properties of (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid?
(2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid has a molecular weight of 594.14 g/mol, XLogP of 11.28, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methylidene]-8-trichlorosilyloctanoic acid is sourced from PubChem (CID 142687817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).