5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde

C32H36ClNO7Si — CID 123258785

IUPAC5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde
SMILESCOc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C=O)cn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C32H36ClNO7Si/c1-37-25-10-6-22(7-11-25)19-40-28-16-27-29(30(33)32(28)41-20-23-8-12-26(38-2)13-9-23)31(36)24(18-35)17-34(27)21-39-14-15-42(3,4)5/h6-13,16-18H,14-15,19-21H2,1-5H3
InChIKeyMUYNHALCABXVJV-UHFFFAOYSA-N
MW610.18 g/mol
LogP6.95
Rot. Bonds14

About 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde

5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde (PubChem CID 123258785) has the molecular formula C32H36ClNO7Si and a molecular weight of 610.18 g/mol. Its IUPAC name is 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde
PubChem CID123258785
Molecular FormulaC32H36ClNO7Si
Molecular Weight610.18 g/mol
Exact Mass609.19
IUPAC Name5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde
SMILESCOc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C=O)cn3COCC[Si](C)(C)C)cc1
InChIInChI=1S/C32H36ClNO7Si/c1-37-25-10-6-22(7-11-25)19-40-28-16-27-29(30(33)32(28)41-20-23-8-12-26(38-2)13-9-23)31(36)24(18-35)17-34(27)21-39-14-15-42(3,4)5/h6-13,16-18H,14-15,19-21H2,1-5H3
InChIKeyMUYNHALCABXVJV-UHFFFAOYSA-N
XLogP6.95
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxamide
CID 123676597
5-chloro-1-ethyl-3-(hydroxymethyl)-6,7-bis[(4-methoxyphenyl)methoxy]quinolin-4-one
CID 86732765
5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 118451632
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
2-chloro-4-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 89247022
ethyl 4-methoxy-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylate
CID 53350015
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
CID 101008201
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
2-bromo-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde;2-(5-methoxy-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 161009234
5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carbaldehyde
CID 58522443
CID 90127615
CID 90127615

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde?
The IUPAC name of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde (CID 123258785) is 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde.
What is the SMILES notation for 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde?
The canonical SMILES for 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde is COc1ccc(COc2cc3c(c(Cl)c2OCc2ccc(OC)cc2)c(=O)c(C=O)cn3COCC[Si](C)(C)C)cc1.
What is the InChIKey of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde?
The InChIKey is MUYNHALCABXVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO7Si/c1-37-25-10-6-22(7-11-25)19-40-28-16-27-29(30(33)32(28)41-20-23-8-12-26(38-2)13-9-23)31(36)24(18-35)17-34(27)21-39-14-15-42(3,4)5/h6-13,16-18H,14-15,19-21H2,1-5H3.
What are the key properties of 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde?
5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde has a molecular weight of 610.18 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carbaldehyde is sourced from PubChem (CID 123258785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).