3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal

C29H27NO3 — CID 118671989

IUPAC3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal
SMILESCOc1ncc(-c2ccccc2)cc1C(c1ccccc1)C(O)(CC=O)Cc1ccccc1
InChIInChI=1S/C29H27NO3/c1-33-28-26(19-25(21-30-28)23-13-7-3-8-14-23)27(24-15-9-4-10-16-24)29(32,17-18-31)20-22-11-5-2-6-12-22/h2-16,18-19,21,27,32H,17,20H2,1H3
InChIKeyKRBVOSXAJSNZHB-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.45
Rot. Bonds9

About 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal

3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal (PubChem CID 118671989) has the molecular formula C29H27NO3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal.

Molecular Properties

Compound Name3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal
PubChem CID118671989
Molecular FormulaC29H27NO3
Molecular Weight437.54 g/mol
Exact Mass437.20
IUPAC Name3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal
SMILESCOc1ncc(-c2ccccc2)cc1C(c1ccccc1)C(O)(CC=O)Cc1ccccc1
InChIInChI=1S/C29H27NO3/c1-33-28-26(19-25(21-30-28)23-13-7-3-8-14-23)27(24-15-9-4-10-16-24)29(32,17-18-31)20-22-11-5-2-6-12-22/h2-16,18-19,21,27,32H,17,20H2,1H3
InChIKeyKRBVOSXAJSNZHB-UHFFFAOYSA-N
XLogP5.45
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1-phenylbutan-2-ol
CID 118671848
1-(2-methoxy-5-phenyl-3-pyridinyl)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 174985178
4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1,2-diphenylbutan-2-ol;ethane
CID 144997558
5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxypyridine-3-carbaldehyde
CID 118671827
(3S,4R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutanal
CID 176915260
2-methoxy-3-methyl-5-phenylpyridine
CID 46315013
4-(dimethylamino)-1-[5-(furan-3-yl)-2-methoxy-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 129135248
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 151637427
2-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetic acid
CID 167442844
3-methoxy-5-phenylpyridine-2-carbaldehyde
CID 131304226
N-[(5-cyclopropyl-2-methoxy-3-pyridinyl)methyl]-3,3,3-trifluoro-2-phenylpropanamide
CID 11501454

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal?
The IUPAC name of 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal (CID 118671989) is 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal.
What is the SMILES notation for 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal?
The canonical SMILES for 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal is COc1ncc(-c2ccccc2)cc1C(c1ccccc1)C(O)(CC=O)Cc1ccccc1.
What is the InChIKey of 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal?
The InChIKey is KRBVOSXAJSNZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3/c1-33-28-26(19-25(21-30-28)23-13-7-3-8-14-23)27(24-15-9-4-10-16-24)29(32,17-18-31)20-22-11-5-2-6-12-22/h2-16,18-19,21,27,32H,17,20H2,1H3.
What are the key properties of 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal?
3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal has a molecular weight of 437.54 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-hydroxy-4-(2-methoxy-5-phenyl-3-pyridinyl)-4-phenylbutanal is sourced from PubChem (CID 118671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).