5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

C28H28BCl2NO5 — CID 140933530

IUPAC5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)c(Cl)cc1C=O
InChIInChI=1S/C28H28BCl2NO5/c1-27(2)28(3,4)37-29(36-27)21-11-7-10-20(24(21)31)17-8-6-9-19-18(17)12-13-23(19)35-26-22(30)14-16(15-33)25(32-26)34-5/h6-11,14-15,23H,12-13H2,1-5H3/t23-/m0/s1
InChIKeyBXKRBDNVNPZBDG-QHCPKHFHSA-N
MW540.25 g/mol
LogP6.24
Rot. Bonds6

About 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde

5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (PubChem CID 140933530) has the molecular formula C28H28BCl2NO5 and a molecular weight of 540.25 g/mol. Its IUPAC name is 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
PubChem CID140933530
Molecular FormulaC28H28BCl2NO5
Molecular Weight540.25 g/mol
Exact Mass539.14
IUPAC Name5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)c(Cl)cc1C=O
InChIInChI=1S/C28H28BCl2NO5/c1-27(2)28(3,4)37-29(36-27)21-11-7-10-20(24(21)31)17-8-6-9-19-18(17)12-13-23(19)35-26-22(30)14-16(15-33)25(32-26)34-5/h6-11,14-15,23H,12-13H2,1-5H3/t23-/m0/s1
InChIKeyBXKRBDNVNPZBDG-QHCPKHFHSA-N
XLogP6.24
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.25
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The IUPAC name of 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde (CID 140933530) is 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde.
What is the SMILES notation for 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The canonical SMILES for 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is COc1nc(O[C@H]2CCc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)c(Cl)cc1C=O.
What is the InChIKey of 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
The InChIKey is BXKRBDNVNPZBDG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28BCl2NO5/c1-27(2)28(3,4)37-29(36-27)21-11-7-10-20(24(21)31)17-8-6-9-19-18(17)12-13-23(19)35-26-22(30)14-16(15-33)25(32-26)34-5/h6-11,14-15,23H,12-13H2,1-5H3/t23-/m0/s1.
What are the key properties of 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde?
5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde has a molecular weight of 540.25 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxypyridine-3-carbaldehyde is sourced from PubChem (CID 140933530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).