(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal

C17H16N2O6 — CID 102110596

IUPAC(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal
SMILESCOc1ccccc1[C@H](CC=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-25-17-5-3-2-4-15(17)12(8-9-20)10-13-6-7-14(18(21)22)11-16(13)19(23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
InChIKeyKLNUFOIYRHZAAX-GFCCVEGCSA-N
MW344.32 g/mol
LogP3.43
Rot. Bonds8

About (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal

(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal (PubChem CID 102110596) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal.

Molecular Properties

Compound Name(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal
PubChem CID102110596
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal
SMILESCOc1ccccc1[C@H](CC=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O6/c1-25-17-5-3-2-4-15(17)12(8-9-20)10-13-6-7-14(18(21)22)11-16(13)19(23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
InChIKeyKLNUFOIYRHZAAX-GFCCVEGCSA-N
XLogP3.43
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 124673248
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 71607503
(2-ethyl-5-nitrophenyl)-(2-methoxyphenyl)methanamine
CID 43824948
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
2-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]iminomethyl]-4-nitrophenol
CID 135758121
2-(2-methoxy-4-nitrophenyl)sulfanylacetaldehyde
CID 56766555
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
2-(2,4-dinitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 66222655
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
1-(2-methoxy-5-methylphenyl)-2-(2-nitrophenyl)ethanamine
CID 62504909
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal?
The IUPAC name of (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal (CID 102110596) is (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal.
What is the SMILES notation for (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal?
The canonical SMILES for (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal is COc1ccccc1[C@H](CC=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal?
The InChIKey is KLNUFOIYRHZAAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-25-17-5-3-2-4-15(17)12(8-9-20)10-13-6-7-14(18(21)22)11-16(13)19(23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1.
What are the key properties of (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal?
(3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal has a molecular weight of 344.32 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,4-dinitrophenyl)-3-(2-methoxyphenyl)butanal is sourced from PubChem (CID 102110596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).