(6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one

C48H46N2O16 — CID 159446032

IUPAC(6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one
SMILESCOc1cc2c(cc1OC)OCC(C(=O)c1c([N+](=O)[O-])cc3c(c1OC)C=CC(C)(C)O3)=C2.COc1ccc(OCC#CC(=O)c2c([N+](=O)[O-])cc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/2C24H23NO8/c1-24(2)7-6-15-18(33-24)10-16(25(27)28)21(23(15)31-5)22(26)14-8-13-9-19(29-3)20(30-4)11-17(13)32-12-14;1-24(2)11-10-16-20(33-24)14-17(25(27)28)22(23(16)31-5)18(26)7-6-12-32-15-8-9-19(29-3)21(13-15)30-4/h6-11H,12H2,1-5H3;8-11,13-14H,12H2,1-5H3
InChIKeyLSTURMNOCZFWGP-UHFFFAOYSA-N
MW906.89 g/mol
LogP8.53
Rot. Bonds13

About (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one

(6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one (PubChem CID 159446032) has the molecular formula C48H46N2O16 and a molecular weight of 906.89 g/mol. Its IUPAC name is (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one.

Molecular Properties

Compound Name(6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one
PubChem CID159446032
Molecular FormulaC48H46N2O16
Molecular Weight906.89 g/mol
Exact Mass906.28
IUPAC Name(6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one
SMILESCOc1cc2c(cc1OC)OCC(C(=O)c1c([N+](=O)[O-])cc3c(c1OC)C=CC(C)(C)O3)=C2.COc1ccc(OCC#CC(=O)c2c([N+](=O)[O-])cc3c(c2OC)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/2C24H23NO8/c1-24(2)7-6-15-18(33-24)10-16(25(27)28)21(23(15)31-5)22(26)14-8-13-9-19(29-3)20(30-4)11-17(13)32-12-14;1-24(2)11-10-16-20(33-24)14-17(25(27)28)22(23(16)31-5)18(26)7-6-12-32-15-8-9-19(29-3)21(13-15)30-4/h6-11H,12H2,1-5H3;8-11,13-14H,12H2,1-5H3
InChIKeyLSTURMNOCZFWGP-UHFFFAOYSA-N
XLogP8.53
TPSA212.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.89
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one with MolForge

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Related Compounds

4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethylchromen-6-yl)but-2-yn-1-one
CID 11292723
(6,7-dimethoxy-2H-chromen-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 59838307
[6,7-bis(hydroxymethyl)-2H-chromen-3-yl]-(5-methoxy-2,2-dimethyl-8-nitrochromen-6-yl)methanone;18-(hydroxymethyl)-17-methoxy-7,7-dimethyl-10-nitro-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15(20),16,18-heptaen-13-one
CID 161374840
6,7-dimethoxy-3-nitro-2H-chromene
CID 14568086
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
1-(5-methoxy-2,2-dimethylchromen-6-yl)ethanone
CID 10879004
(5-methoxy-2,2-dimethylchromen-6-yl)-(6-methoxy-7-methyl-2H-chromen-4-yl)methanone
CID 118199572
1-(4-ethoxy-2-phenylmethoxyphenyl)-2-[6-(hydroxymethyl)-7-methoxy-2,2-dimethylchromen-5-yl]oxyethanone
CID 155595897
[3-acetyloxy-4-(4-methoxy-7,7-dimethylfuro[3,2-g]chromen-2-yl)phenyl] acetate
CID 163028461
N-(3,4-dimethoxyphenyl)-6-ethoxy-2H-chromene-3-carboxamide
CID 46484911
2-(3,4-dimethoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-6-yl)prop-2-en-1-ol
CID 122196167
2-amino-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103201521

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one?
The IUPAC name of (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one (CID 159446032) is (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one.
What is the SMILES notation for (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one?
The canonical SMILES for (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one is COc1cc2c(cc1OC)OCC(C(=O)c1c([N+](=O)[O-])cc3c(c1OC)C=CC(C)(C)O3)=C2.COc1ccc(OCC#CC(=O)c2c([N+](=O)[O-])cc3c(c2OC)C=CC(C)(C)O3)cc1OC.
What is the InChIKey of (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one?
The InChIKey is LSTURMNOCZFWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23NO8/c1-24(2)7-6-15-18(33-24)10-16(25(27)28)21(23(15)31-5)22(26)14-8-13-9-19(29-3)20(30-4)11-17(13)32-12-14;1-24(2)11-10-16-20(33-24)14-17(25(27)28)22(23(16)31-5)18(26)7-6-12-32-15-8-9-19(29-3)21(13-15)30-4/h6-11H,12H2,1-5H3;8-11,13-14H,12H2,1-5H3.
What are the key properties of (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one?
(6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one has a molecular weight of 906.89 g/mol, XLogP of 8.53, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-2H-chromen-3-yl)-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)methanone;4-(3,4-dimethoxyphenoxy)-1-(5-methoxy-2,2-dimethyl-7-nitrochromen-6-yl)but-2-yn-1-one is sourced from PubChem (CID 159446032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).