CID 67843124

C34H45F2N2O4Si — CID 67843124

IUPAC—
SMILESCCCCCCCCOc1cnc(-c2ccc(OC(=O)c3ccc(OCCC(CCCC)[Si](C)C)c(F)c3F)cc2)nc1
InChIInChI=1S/C34H45F2N2O4Si/c1-5-7-9-10-11-12-21-40-27-23-37-33(38-24-27)25-14-16-26(17-15-25)42-34(39)29-18-19-30(32(36)31(29)35)41-22-20-28(43(3)4)13-8-6-2/h14-19,23-24,28H,5-13,20-22H2,1-4H3
InChIKeyTWQIMCSSMZNNDH-UHFFFAOYSA-N
MW611.83 g/mol
LogP9.46
Rot. Bonds19

About CID 67843124

CID 67843124 (PubChem CID 67843124) has the molecular formula C34H45F2N2O4Si and a molecular weight of 611.83 g/mol.

Molecular Properties

Compound NameCID 67843124
PubChem CID67843124
Molecular FormulaC34H45F2N2O4Si
Molecular Weight611.83 g/mol
Exact Mass611.31
IUPAC Name—
SMILESCCCCCCCCOc1cnc(-c2ccc(OC(=O)c3ccc(OCCC(CCCC)[Si](C)C)c(F)c3F)cc2)nc1
InChIInChI=1S/C34H45F2N2O4Si/c1-5-7-9-10-11-12-21-40-27-23-37-33(38-24-27)25-14-16-26(17-15-25)42-34(39)29-18-19-30(32(36)31(29)35)41-22-20-28(43(3)4)13-8-6-2/h14-19,23-24,28H,5-13,20-22H2,1-4H3
InChIKeyTWQIMCSSMZNNDH-UHFFFAOYSA-N
XLogP9.46
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 67843124 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

[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 2,3-difluoro-4-octoxybenzoate
CID 101009534
[4-(2-octoxypyrimidin-5-yl)phenyl] 2,3-difluoro-4-methoxybenzoate
CID 59928940
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
CID 21246888
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 139608316
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 2,3-difluoro-4-[5-(2,2,3,3,4,4,4-heptafluorobutoxy)pentoxy]benzoate
CID 102037735

Frequently Asked Questions

What is the IUPAC name of CID 67843124?
The IUPAC name of CID 67843124 (CID 67843124) is not available.
What is the SMILES notation for CID 67843124?
The canonical SMILES for CID 67843124 is CCCCCCCCOc1cnc(-c2ccc(OC(=O)c3ccc(OCCC(CCCC)[Si](C)C)c(F)c3F)cc2)nc1.
What is the InChIKey of CID 67843124?
The InChIKey is TWQIMCSSMZNNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N2O4Si/c1-5-7-9-10-11-12-21-40-27-23-37-33(38-24-27)25-14-16-26(17-15-25)42-34(39)29-18-19-30(32(36)31(29)35)41-22-20-28(43(3)4)13-8-6-2/h14-19,23-24,28H,5-13,20-22H2,1-4H3.
What are the key properties of CID 67843124?
CID 67843124 has a molecular weight of 611.83 g/mol, XLogP of 9.46, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67843124 is sourced from PubChem (CID 67843124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).