2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene

C24H17NO4 — CID 132540019

IUPAC2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene
SMILESCOC1(c2ccccc2)Oc2ccc([N+](=O)[O-])cc2C=C1C#Cc1ccccc1
InChIInChI=1S/C24H17NO4/c1-28-24(20-10-6-3-7-11-20)21(13-12-18-8-4-2-5-9-18)16-19-17-22(25(26)27)14-15-23(19)29-24/h2-11,14-17H,1H3
InChIKeyGSXULIOVDXBBQT-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.92
Rot. Bonds3

About 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene

2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene (PubChem CID 132540019) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene.

Molecular Properties

Compound Name2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene
PubChem CID132540019
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene
SMILESCOC1(c2ccccc2)Oc2ccc([N+](=O)[O-])cc2C=C1C#Cc1ccccc1
InChIInChI=1S/C24H17NO4/c1-28-24(20-10-6-3-7-11-20)21(13-12-18-8-4-2-5-9-18)16-19-17-22(25(26)27)14-15-23(19)29-24/h2-11,14-17H,1H3
InChIKeyGSXULIOVDXBBQT-UHFFFAOYSA-N
XLogP4.92
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-6-nitro-2-phenylchromen-3-yl)-trimethylsilane
CID 122363285
[2-methoxy-6-nitro-2-[4-(trifluoromethyl)phenyl]chromen-3-yl]-trimethylsilane
CID 132942354
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
CID 142629975
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
1-(2-methoxyethynyl)-3-nitrobenzene
CID 68825288
4-nitro-1-phenyl-2-(2-phenylethynyl)benzene
CID 11197319
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]
CID 19084243
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene?
The IUPAC name of 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene (CID 132540019) is 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene.
What is the SMILES notation for 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene?
The canonical SMILES for 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene is COC1(c2ccccc2)Oc2ccc([N+](=O)[O-])cc2C=C1C#Cc1ccccc1.
What is the InChIKey of 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene?
The InChIKey is GSXULIOVDXBBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c1-28-24(20-10-6-3-7-11-20)21(13-12-18-8-4-2-5-9-18)16-19-17-22(25(26)27)14-15-23(19)29-24/h2-11,14-17H,1H3.
What are the key properties of 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene?
2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene has a molecular weight of 383.40 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene is sourced from PubChem (CID 132540019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).