2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol

C29H24Cl2N2O5 — CID 87717253

IUPAC2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol
SMILESCOc1ccc2nc(Cl)c(C(O)c3ccccc3OC)cc2c1.COc1ccc2nc(Cl)c(C=O)cc2c1
InChIInChI=1S/C18H16ClNO3.C11H8ClNO2/c1-22-12-7-8-15-11(9-12)10-14(18(19)20-15)17(21)13-5-3-4-6-16(13)23-2;1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h3-10,17,21H,1-2H3;2-6H,1H3
InChIKeyNSUUQHJWPGRHMG-UHFFFAOYSA-N
MW551.43 g/mol
LogP6.70
Rot. Bonds6

About 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol

2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol (PubChem CID 87717253) has the molecular formula C29H24Cl2N2O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol.

Molecular Properties

Compound Name2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol
PubChem CID87717253
Molecular FormulaC29H24Cl2N2O5
Molecular Weight551.43 g/mol
Exact Mass550.11
IUPAC Name2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol
SMILESCOc1ccc2nc(Cl)c(C(O)c3ccccc3OC)cc2c1.COc1ccc2nc(Cl)c(C=O)cc2c1
InChIInChI=1S/C18H16ClNO3.C11H8ClNO2/c1-22-12-7-8-15-11(9-12)10-14(18(19)20-15)17(21)13-5-3-4-6-16(13)23-2;1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h3-10,17,21H,1-2H3;2-6H,1H3
InChIKeyNSUUQHJWPGRHMG-UHFFFAOYSA-N
XLogP6.70
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.43
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol?
The IUPAC name of 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol (CID 87717253) is 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol.
What is the SMILES notation for 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol?
The canonical SMILES for 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol is COc1ccc2nc(Cl)c(C(O)c3ccccc3OC)cc2c1.COc1ccc2nc(Cl)c(C=O)cc2c1.
What is the InChIKey of 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol?
The InChIKey is NSUUQHJWPGRHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C11H8ClNO2/c1-22-12-7-8-15-11(9-12)10-14(18(19)20-15)17(21)13-5-3-4-6-16(13)23-2;1-15-9-2-3-10-7(5-9)4-8(6-14)11(12)13-10/h3-10,17,21H,1-2H3;2-6H,1H3.
What are the key properties of 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol?
2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol has a molecular weight of 551.43 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxyquinoline-3-carbaldehyde;(2-chloro-6-methoxyquinolin-3-yl)-(2-methoxyphenyl)methanol is sourced from PubChem (CID 87717253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).