2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde

C18H15NO5 — CID 101462297

IUPAC2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde
SMILESCOc1ccc2c(c1)O[C@@H](c1ccccc1)C([N+](=O)[O-])=C2CC=O
InChIInChI=1S/C18H15NO5/c1-23-13-7-8-14-15(9-10-20)17(19(21)22)18(24-16(14)11-13)12-5-3-2-4-6-12/h2-8,10-11,18H,9H2,1H3/t18-/m0/s1
InChIKeyXQDPUCVAJYZBEP-SFHVURJKSA-N
MW325.32 g/mol
LogP3.41
Rot. Bonds5

About 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde

2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde (PubChem CID 101462297) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde
PubChem CID101462297
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde
SMILESCOc1ccc2c(c1)O[C@@H](c1ccccc1)C([N+](=O)[O-])=C2CC=O
InChIInChI=1S/C18H15NO5/c1-23-13-7-8-14-15(9-10-20)17(19(21)22)18(24-16(14)11-13)12-5-3-2-4-6-12/h2-8,10-11,18H,9H2,1H3/t18-/m0/s1
InChIKeyXQDPUCVAJYZBEP-SFHVURJKSA-N
XLogP3.41
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.41
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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Related Compounds

4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
3-(3-methoxyphenyl)-2-nitro-3H-inden-1-amine
CID 101462777
8-methoxy-2-phenyl-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 10400879
2-(3-bromophenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672505
6-methoxy-4-phenyl-2-(2-phenylethyl)-4H-1,3-benzodioxine
CID 102077286
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
5-methoxy-2-phenyl-3-propyl-2,3-dihydro-1-benzofuran
CID 132967211
(2S,3R)-7-ethoxy-2-(3-nitrophenyl)-3-phenyl-2,3-dihydrochromen-4-one
CID 46704186
3-[(3-methoxyphenyl)methylidene]-2-phenylchromen-4-one
CID 2728586
7-methoxy-2-(1-phenylethyl)-2,3-dihydrochromen-4-one
CID 114672307
(2S)-7-methoxy-2-methyl-2,3-dihydrochromen-4-one
CID 40595579
3-(2-fluorophenyl)-9-methoxy-2-nitro-3H-benzo[f]chromene
CID 130392047

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde?
The IUPAC name of 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde (CID 101462297) is 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde is COc1ccc2c(c1)O[C@@H](c1ccccc1)C([N+](=O)[O-])=C2CC=O.
What is the InChIKey of 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde?
The InChIKey is XQDPUCVAJYZBEP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-13-7-8-14-15(9-10-20)17(19(21)22)18(24-16(14)11-13)12-5-3-2-4-6-12/h2-8,10-11,18H,9H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde?
2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde has a molecular weight of 325.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-7-methoxy-3-nitro-2-phenyl-2H-chromen-4-yl]acetaldehyde is sourced from PubChem (CID 101462297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).