13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

C25H13NO7 — CID 2825818

IUPAC13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
SMILESO=c1oc2ccccc2c2c1C(c1cccc([N+](=O)[O-])c1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C25H13NO7/c27-24-20-19(13-6-5-7-14(12-13)26(29)30)21-23(16-9-2-4-11-18(16)32-25(21)28)33-22(20)15-8-1-3-10-17(15)31-24/h1-12,19H
InChIKeyHLCMWIOYJYUOHW-UHFFFAOYSA-N
MW439.38 g/mol
LogP5.09
Rot. Bonds2

About 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (PubChem CID 2825818) has the molecular formula C25H13NO7 and a molecular weight of 439.38 g/mol. Its IUPAC name is 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

Molecular Properties

Compound Name13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
PubChem CID2825818
Molecular FormulaC25H13NO7
Molecular Weight439.38 g/mol
Exact Mass439.07
IUPAC Name13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
SMILESO=c1oc2ccccc2c2c1C(c1cccc([N+](=O)[O-])c1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C25H13NO7/c27-24-20-19(13-6-5-7-14(12-13)26(29)30)21-23(16-9-2-4-11-18(16)32-25(21)28)33-22(20)15-8-1-3-10-17(15)31-24/h1-12,19H
InChIKeyHLCMWIOYJYUOHW-UHFFFAOYSA-N
XLogP5.09
TPSA112.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione with MolForge

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Related Compounds

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CID 54699177
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
3-O-methyl 5-O-(3-phenoxypropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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2H-1-Benzopyran-2-one, 4-(acetyloxy)-3-(1-(4-nitrophenyl)-3-oxobutyl)-
CID 2825815
3-[2-nitro-4-(trifluoromethyl)phenoxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CID 2274268
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(3-nitrophenyl)methyl]-2H-chromen-2-one
CID 54680880
4-Methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 894515
3-(4-Nitro-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
CID 997475
Ethyl 3-[7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]propanoate
CID 1296035

Frequently Asked Questions

What is the IUPAC name of 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The IUPAC name of 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (CID 2825818) is 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.
What is the SMILES notation for 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The canonical SMILES for 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is O=c1oc2ccccc2c2c1C(c1cccc([N+](=O)[O-])c1)c1c(c3ccccc3oc1=O)O2.
What is the InChIKey of 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The InChIKey is HLCMWIOYJYUOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13NO7/c27-24-20-19(13-6-5-7-14(12-13)26(29)30)21-23(16-9-2-4-11-18(16)32-25(21)28)33-22(20)15-8-1-3-10-17(15)31-24/h1-12,19H.
What are the key properties of 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione has a molecular weight of 439.38 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-nitrophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is sourced from PubChem (CID 2825818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).