(4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde

C18H15NO5 — CID 135054969

IUPAC(4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde
SMILESCOc1ccc(C2=C(C=O)[C@H](C[N+](=O)[O-])c3ccccc3O2)cc1
InChIInChI=1S/C18H15NO5/c1-23-13-8-6-12(7-9-13)18-16(11-20)15(10-19(21)22)14-4-2-3-5-17(14)24-18/h2-9,11,15H,10H2,1H3/t15-/m1/s1
InChIKeyQKZXTCKJSIVYTR-OAHLLOKOSA-N
MW325.32 g/mol
LogP3.06
Rot. Bonds5

About (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde

(4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde (PubChem CID 135054969) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde.

Molecular Properties

Compound Name(4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde
PubChem CID135054969
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde
SMILESCOc1ccc(C2=C(C=O)[C@H](C[N+](=O)[O-])c3ccccc3O2)cc1
InChIInChI=1S/C18H15NO5/c1-23-13-8-6-12(7-9-13)18-16(11-20)15(10-19(21)22)14-4-2-3-5-17(14)24-18/h2-9,11,15H,10H2,1H3/t15-/m1/s1
InChIKeyQKZXTCKJSIVYTR-OAHLLOKOSA-N
XLogP3.06
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 ≤ 53.06
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 (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde?
The IUPAC name of (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde (CID 135054969) is (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde.
What is the SMILES notation for (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde?
The canonical SMILES for (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde is COc1ccc(C2=C(C=O)[C@H](C[N+](=O)[O-])c3ccccc3O2)cc1.
What is the InChIKey of (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde?
The InChIKey is QKZXTCKJSIVYTR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-13-8-6-12(7-9-13)18-16(11-20)15(10-19(21)22)14-4-2-3-5-17(14)24-18/h2-9,11,15H,10H2,1H3/t15-/m1/s1.
What are the key properties of (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde?
(4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde has a molecular weight of 325.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-methoxyphenyl)-4-(nitromethyl)-4H-chromene-3-carbaldehyde is sourced from PubChem (CID 135054969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).