2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

C27H23N2O9P — CID 138456098

IUPAC2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(COC3=O)N(Pc3ccc([N+](=O)[O-])cc3)c3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C27H23N2O9P/c1-33-22-8-14(9-23(34-2)26(22)35-3)24-17-10-20-21(38-13-37-20)11-18(17)28(19-12-36-27(30)25(19)24)39-16-6-4-15(5-7-16)29(31)32/h4-11,24,39H,12-13H2,1-3H3
InChIKeyMDNJJFMQHAAPNW-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.03
Rot. Bonds7

About 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one

2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (PubChem CID 138456098) has the molecular formula C27H23N2O9P and a molecular weight of 550.46 g/mol. Its IUPAC name is 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
PubChem CID138456098
Molecular FormulaC27H23N2O9P
Molecular Weight550.46 g/mol
Exact Mass550.11
IUPAC Name2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
SMILESCOc1cc(C2C3=C(COC3=O)N(Pc3ccc([N+](=O)[O-])cc3)c3cc4c(cc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C27H23N2O9P/c1-33-22-8-14(9-23(34-2)26(22)35-3)24-17-10-20-21(38-13-37-20)11-18(17)28(19-12-36-27(30)25(19)24)39-16-6-4-15(5-7-16)29(31)32/h4-11,24,39H,12-13H2,1-3H3
InChIKeyMDNJJFMQHAAPNW-UHFFFAOYSA-N
XLogP4.03
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The IUPAC name of 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one (CID 138456098) is 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one.
What is the SMILES notation for 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The canonical SMILES for 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is COc1cc(C2C3=C(COC3=O)N(Pc3ccc([N+](=O)[O-])cc3)c3cc4c(cc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
The InChIKey is MDNJJFMQHAAPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O9P/c1-33-22-8-14(9-23(34-2)26(22)35-3)24-17-10-20-21(38-13-37-20)11-18(17)28(19-12-36-27(30)25(19)24)39-16-6-4-15(5-7-16)29(31)32/h4-11,24,39H,12-13H2,1-3H3.
What are the key properties of 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one?
2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one has a molecular weight of 550.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)phosphanyl-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one is sourced from PubChem (CID 138456098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).