[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite

C39H33NO16P2 — CID 58610974

IUPAC[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite
SMILESCOc1cc(C=O)ccc1OP(OCc1ccc([N+](=O)[O-])cc1OP(Oc1ccc(C=O)cc1OC)Oc1ccc(C=O)cc1OC)Oc1ccc(C=O)cc1OC
InChIInChI=1S/C39H33NO16P2/c1-47-36-15-25(20-41)5-11-31(36)52-57(53-32-12-6-26(21-42)16-37(32)48-2)51-24-29-9-10-30(40(45)46)19-35(29)56-58(54-33-13-7-27(22-43)17-38(33)49-3)55-34-14-8-28(23-44)18-39(34)50-4/h5-23H,24H2,1-4H3
InChIKeyKYORTAJUCWVKEC-UHFFFAOYSA-N
MW833.63 g/mol
LogP8.54
Rot. Bonds22

About [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite

[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite (PubChem CID 58610974) has the molecular formula C39H33NO16P2 and a molecular weight of 833.63 g/mol. Its IUPAC name is [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite.

Molecular Properties

Compound Name[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite
PubChem CID58610974
Molecular FormulaC39H33NO16P2
Molecular Weight833.63 g/mol
Exact Mass833.13
IUPAC Name[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite
SMILESCOc1cc(C=O)ccc1OP(OCc1ccc([N+](=O)[O-])cc1OP(Oc1ccc(C=O)cc1OC)Oc1ccc(C=O)cc1OC)Oc1ccc(C=O)cc1OC
InChIInChI=1S/C39H33NO16P2/c1-47-36-15-25(20-41)5-11-31(36)52-57(53-32-12-6-26(21-42)16-37(32)48-2)51-24-29-9-10-30(40(45)46)19-35(29)56-58(54-33-13-7-27(22-43)17-38(33)49-3)55-34-14-8-28(23-44)18-39(34)50-4/h5-23H,24H2,1-4H3
InChIKeyKYORTAJUCWVKEC-UHFFFAOYSA-N
XLogP8.54
TPSA203.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.63
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
4-[(2-methoxy-5-nitrophenyl)methoxy]benzaldehyde
CID 43212533
3-methoxy-4-[2-(4-nitrophenoxy)ethoxy]benzaldehyde
CID 2293777
bis(2-acetyl-5-methoxyphenyl) [2-[bis(2-acetyl-5-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] phosphite;[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-6-methyl-4-methylsulfanylphenyl] bis(4-formyl-2-methoxyphenyl) phosphite;(2-dinaphthalen-1-yloxyphosphanyloxy-3-methoxyphenyl)methyl dinaphthalen-1-yl phosphite;[2-(dinaphthalen-2-yloxyphosphanyloxymethyl)-3-pyridinyl] dinaphthalen-2-yl phosphite
CID 161027278
3-methoxy-4-[2-(4-nitrophenyl)-2-oxoethoxy]benzaldehyde
CID 2374279
(4-formyl-2-methoxyphenyl) nitrate
CID 22323696
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
4-(N-amino-2,4-dinitroanilino)oxy-3-methoxybenzaldehyde
CID 174977973
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-methoxy-4-nitrobenzaldehyde
CID 2759599
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite?
The IUPAC name of [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite (CID 58610974) is [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite.
What is the SMILES notation for [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite?
The canonical SMILES for [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite is COc1cc(C=O)ccc1OP(OCc1ccc([N+](=O)[O-])cc1OP(Oc1ccc(C=O)cc1OC)Oc1ccc(C=O)cc1OC)Oc1ccc(C=O)cc1OC.
What is the InChIKey of [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite?
The InChIKey is KYORTAJUCWVKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO16P2/c1-47-36-15-25(20-41)5-11-31(36)52-57(53-32-12-6-26(21-42)16-37(32)48-2)51-24-29-9-10-30(40(45)46)19-35(29)56-58(54-33-13-7-27(22-43)17-38(33)49-3)55-34-14-8-28(23-44)18-39(34)50-4/h5-23H,24H2,1-4H3.
What are the key properties of [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite?
[2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite has a molecular weight of 833.63 g/mol, XLogP of 8.54, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-formyl-2-methoxyphenoxy)phosphanyloxymethyl]-5-nitrophenyl] bis(4-formyl-2-methoxyphenyl) phosphite is sourced from PubChem (CID 58610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).