15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione

C30H16N2O6 — CID 71605507

IUPAC15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione
SMILESO=C1c2oc3ccc4ccccc4c3c3c(ccc4ccccc43)oc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H16N2O6/c33-29-27-28(30(34)31(29)19-11-13-20(14-12-19)32(35)36)38-24-16-10-18-6-2-4-8-22(18)26(24)25-21-7-3-1-5-17(21)9-15-23(25)37-27/h1-16H
InChIKeyMVCMDCOOYLUMMG-UHFFFAOYSA-N
MW500.47 g/mol
LogP7.32
Rot. Bonds2

About 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione

15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione (PubChem CID 71605507) has the molecular formula C30H16N2O6 and a molecular weight of 500.47 g/mol. Its IUPAC name is 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione.

Molecular Properties

Compound Name15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione
PubChem CID71605507
Molecular FormulaC30H16N2O6
Molecular Weight500.47 g/mol
Exact Mass500.10
IUPAC Name15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione
SMILESO=C1c2oc3ccc4ccccc4c3c3c(ccc4ccccc43)oc2C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H16N2O6/c33-29-27-28(30(34)31(29)19-11-13-20(14-12-19)32(35)36)38-24-16-10-18-6-2-4-8-22(18)26(24)25-21-7-3-1-5-17(21)9-15-23(25)37-27/h1-16H
InChIKeyMVCMDCOOYLUMMG-UHFFFAOYSA-N
XLogP7.32
TPSA106.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione with MolForge

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Related Compounds

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CID 3098445
2-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]benzo[f]chromen-3-one
CID 4036429
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
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2-nitrobenzo[f]chromen-3-one
CID 13399886
ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate
CID 166163576
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CID 101041424
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CID 871569

Frequently Asked Questions

What is the IUPAC name of 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione?
The IUPAC name of 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione (CID 71605507) is 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione.
What is the SMILES notation for 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione?
The canonical SMILES for 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione is O=C1c2oc3ccc4ccccc4c3c3c(ccc4ccccc43)oc2C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione?
The InChIKey is MVCMDCOOYLUMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N2O6/c33-29-27-28(30(34)31(29)19-11-13-20(14-12-19)32(35)36)38-24-16-10-18-6-2-4-8-22(18)26(24)25-21-7-3-1-5-17(21)9-15-23(25)37-27/h1-16H.
What are the key properties of 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione?
15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione has a molecular weight of 500.47 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-nitrophenyl)-12,18-dioxa-15-azahexacyclo[17.8.0.02,11.03,8.013,17.022,27]heptacosa-1(19),2(11),3,5,7,9,13(17),20,22,24,26-undecaene-14,16-dione is sourced from PubChem (CID 71605507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).