2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

C27H17NO3 — CID 11784432

IUPAC2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESO=[N+]([O-])c1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C27H17NO3/c29-28(30)20-13-9-19(10-14-20)25-26-21-7-3-1-5-17(21)11-15-23(26)31-24-16-12-18-6-2-4-8-22(18)27(24)25/h1-16,25H
InChIKeySPWILMWIRZJOJV-UHFFFAOYSA-N
MW403.44 g/mol
LogP7.19
Rot. Bonds2

About 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene

2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (PubChem CID 11784432) has the molecular formula C27H17NO3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.

Molecular Properties

Compound Name2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
PubChem CID11784432
Molecular FormulaC27H17NO3
Molecular Weight403.44 g/mol
Exact Mass403.12
IUPAC Name2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
SMILESO=[N+]([O-])c1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C27H17NO3/c29-28(30)20-13-9-19(10-14-20)25-26-21-7-3-1-5-17(21)11-15-23(26)31-24-16-12-18-6-2-4-8-22(18)27(24)25/h1-16,25H
InChIKeySPWILMWIRZJOJV-UHFFFAOYSA-N
XLogP7.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.44
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 3560659
2-(2-Nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 12406425
1-(4-Nitrophenoxy)naphthalene
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CID 70697449
12-(4-Nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
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methyl 3-methyl-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carboxylate
CID 73212190
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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The IUPAC name of 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene (CID 11784432) is 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene.
What is the SMILES notation for 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The canonical SMILES for 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is O=[N+]([O-])c1ccc(C2c3c(ccc4ccccc34)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
The InChIKey is SPWILMWIRZJOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO3/c29-28(30)20-13-9-19(10-14-20)25-26-21-7-3-1-5-17(21)11-15-23(26)31-24-16-12-18-6-2-4-8-22(18)27(24)25/h1-16,25H.
What are the key properties of 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene?
2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene has a molecular weight of 403.44 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene is sourced from PubChem (CID 11784432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).