(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal

C30H24BrNO3 — CID 176915260

IUPAC(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC=O)c1cccc2ccccc12
InChIInChI=1S/C30H24BrNO3/c1-35-29-25(19-22-18-23(31)14-15-27(22)32-29)28(21-9-3-2-4-10-21)30(34,16-17-33)26-13-7-11-20-8-5-6-12-24(20)26/h2-15,17-19,28,34H,16H2,1H3/t28-,30-/m1/s1
InChIKeyMHWIIPAVZVREPT-PQHLKRTFSA-N
MW526.43 g/mol
LogP6.77
Rot. Bonds7

About (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal

(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal (PubChem CID 176915260) has the molecular formula C30H24BrNO3 and a molecular weight of 526.43 g/mol. Its IUPAC name is (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal.

Molecular Properties

Compound Name(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
PubChem CID176915260
Molecular FormulaC30H24BrNO3
Molecular Weight526.43 g/mol
Exact Mass525.09
IUPAC Name(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
SMILESCOc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC=O)c1cccc2ccccc12
InChIInChI=1S/C30H24BrNO3/c1-35-29-25(19-22-18-23(31)14-15-27(22)32-29)28(21-9-3-2-4-10-21)30(34,16-17-33)26-13-7-11-20-8-5-6-12-24(20)26/h2-15,17-19,28,34H,16H2,1H3/t28-,30-/m1/s1
InChIKeyMHWIIPAVZVREPT-PQHLKRTFSA-N
XLogP6.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.43
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal?
The IUPAC name of (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal (CID 176915260) is (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal.
What is the SMILES notation for (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal?
The canonical SMILES for (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal is COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC=O)c1cccc2ccccc12.
What is the InChIKey of (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal?
The InChIKey is MHWIIPAVZVREPT-PQHLKRTFSA-N. The full InChI is InChI=1S/C30H24BrNO3/c1-35-29-25(19-22-18-23(31)14-15-27(22)32-29)28(21-9-3-2-4-10-21)30(34,16-17-33)26-13-7-11-20-8-5-6-12-24(20)26/h2-15,17-19,28,34H,16H2,1H3/t28-,30-/m1/s1.
What are the key properties of (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal?
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal has a molecular weight of 526.43 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal is sourced from PubChem (CID 176915260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).