(2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal

C19H21NO5 — CID 11977330

IUPAC(2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal
SMILESCOc1ccc(CO[C@@](C)(C=O)[C@H](C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C19H21NO5/c1-19(14-21,25-13-15-8-10-17(24-2)11-9-15)18(12-20(22)23)16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyXDIWRSDUOJQXML-MOPGFXCFSA-N
MW343.38 g/mol
LogP3.23
Rot. Bonds9

About (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal

(2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal (PubChem CID 11977330) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal.

Molecular Properties

Compound Name(2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal
PubChem CID11977330
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name(2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal
SMILESCOc1ccc(CO[C@@](C)(C=O)[C@H](C[N+](=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C19H21NO5/c1-19(14-21,25-13-15-8-10-17(24-2)11-9-15)18(12-20(22)23)16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyXDIWRSDUOJQXML-MOPGFXCFSA-N
XLogP3.23
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal?
The IUPAC name of (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal (CID 11977330) is (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal.
What is the SMILES notation for (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal?
The canonical SMILES for (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal is COc1ccc(CO[C@@](C)(C=O)[C@H](C[N+](=O)[O-])c2ccccc2)cc1.
What is the InChIKey of (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal?
The InChIKey is XDIWRSDUOJQXML-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(14-21,25-13-15-8-10-17(24-2)11-9-15)18(12-20(22)23)16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal?
(2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal has a molecular weight of 343.38 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-methoxyphenyl)methoxy]-2-methyl-4-nitro-3-phenylbutanal is sourced from PubChem (CID 11977330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).