2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde

C17H14ClNO4 — CID 42604323

IUPAC2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
SMILESO=CC[C@H]1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H14ClNO4/c18-12-7-5-11(6-8-12)17-16(19(21)22)14(9-10-20)13-3-1-2-4-15(13)23-17/h1-8,10,14,16-17H,9H2/t14-,16+,17-/m0/s1
InChIKeyVQTBZGYYVDPLNF-UAGQMJEPSA-N
MW331.76 g/mol
LogP3.79
Rot. Bonds4

About 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde

2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde (PubChem CID 42604323) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
PubChem CID42604323
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde
SMILESO=CC[C@H]1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C17H14ClNO4/c18-12-7-5-11(6-8-12)17-16(19(21)22)14(9-10-20)13-3-1-2-4-15(13)23-17/h1-8,10,14,16-17H,9H2/t14-,16+,17-/m0/s1
InChIKeyVQTBZGYYVDPLNF-UAGQMJEPSA-N
XLogP3.79
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-(4-bromophenyl)-2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 139038244
(2R,3S,4R)-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 1229687
(2R,3S,4R)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99864902
(2R,3S,4S)-6-chloro-3-nitro-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 99942157
(3aS,4R,9bS)-4-(4-chlorophenyl)-2-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[4,3-d][1,2]oxazole
CID 124785457
2-[(2R,3R)-2-phenyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 14250425
3-[2-(4-methylphenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]-1H-indole
CID 101490931
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
CID 101437229
(1R,3aS,4S,9bS)-4-(4-chlorophenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10337523
(3S,4R)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359511
tert-butyl (2S,3S,4S)-2-(4-chlorophenyl)-3-nitro-4-(2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 56595599
4-[3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl]-2-methoxybenzaldehyde
CID 89014648

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde (CID 42604323) is 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde is O=CC[C@H]1c2ccccc2O[C@@H](c2ccc(Cl)cc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
The InChIKey is VQTBZGYYVDPLNF-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-12-7-5-11(6-8-12)17-16(19(21)22)14(9-10-20)13-3-1-2-4-15(13)23-17/h1-8,10,14,16-17H,9H2/t14-,16+,17-/m0/s1.
What are the key properties of 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde?
2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde has a molecular weight of 331.76 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S)-2-(4-chlorophenyl)-3-nitro-3,4-dihydro-2H-chromen-4-yl]acetaldehyde is sourced from PubChem (CID 42604323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).