[2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene

C43H36O11P2 — CID 142850241

IUPAC[2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene
SMILESC=C(CC=O)OP(Oc1ccccc1C=O)Oc1ccccc1C(=O)c1ccccc1OP(Oc1ccccc1C=O)Oc1ccccc1C=O.C=C/C=C\C
InChIInChI=1S/C38H28O11P2.C5H8/c1-27(22-23-39)44-50(45-33-17-7-2-12-28(33)24-40)48-36-20-10-5-15-31(36)38(43)32-16-6-11-21-37(32)49-51(46-34-18-8-3-13-29(34)25-41)47-35-19-9-4-14-30(35)26-42;1-3-5-4-2/h2-21,23-26H,1,22H2;3-5H,1H2,2H3/b;5-4-
InChIKeyGPSSYWXWDMRSNE-GUHKXDMSSA-N
MW790.70 g/mol
LogP10.67
Rot. Bonds20

About [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene

[2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene (PubChem CID 142850241) has the molecular formula C43H36O11P2 and a molecular weight of 790.70 g/mol. Its IUPAC name is [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name[2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene
PubChem CID142850241
Molecular FormulaC43H36O11P2
Molecular Weight790.70 g/mol
Exact Mass790.17
IUPAC Name[2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene
SMILESC=C(CC=O)OP(Oc1ccccc1C=O)Oc1ccccc1C(=O)c1ccccc1OP(Oc1ccccc1C=O)Oc1ccccc1C=O.C=C/C=C\C
InChIInChI=1S/C38H28O11P2.C5H8/c1-27(22-23-39)44-50(45-33-17-7-2-12-28(33)24-40)48-36-20-10-5-15-31(36)38(43)32-16-6-11-21-37(32)49-51(46-34-18-8-3-13-29(34)25-41)47-35-19-9-4-14-30(35)26-42;1-3-5-4-2/h2-21,23-26H,1,22H2;3-5H,1H2,2H3/b;5-4-
InChIKeyGPSSYWXWDMRSNE-GUHKXDMSSA-N
XLogP10.67
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.70
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-bis(2-formylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-formylphenyl) phosphite
CID 89185095
[2-[(2-formylphenoxy)-[2-(2-propylbenzoyl)phenoxy]phosphanyl]oxyphenyl] cyanate
CID 142850419
[2-[bis(2-formylphenoxy)phosphanyloxymethyl]phenyl] bis(2-formylphenyl) phosphite
CID 58611063
[2-(2-formylbenzoyl)phenyl] 2-methylpropanoate
CID 123767326
(2-formylphenyl) but-3-enoate
CID 24823455
[2-(2-formylbenzoyl)phenyl] N-propylcarbamate
CID 123406138
[8-bis(2-formylphenoxy)phosphanyloxy-9-hydroxyanthracen-1-yl] (2-formylphenyl) (2-methoxyphenyl) phosphite
CID 91203679
[2-(2-formylbenzoyl)phenyl] octanoate
CID 123151010
ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzaldehyde
CID 142175336
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
(2-formylphenyl) 2-methoxycarbonyloxybenzoate
CID 10402512
(2-acetylphenyl) (2-formylphenyl) carbonate;ethene
CID 142249621

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene?
The IUPAC name of [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene (CID 142850241) is [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene.
What is the SMILES notation for [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene?
The canonical SMILES for [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene is C=C(CC=O)OP(Oc1ccccc1C=O)Oc1ccccc1C(=O)c1ccccc1OP(Oc1ccccc1C=O)Oc1ccccc1C=O.C=C/C=C\C.
What is the InChIKey of [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene?
The InChIKey is GPSSYWXWDMRSNE-GUHKXDMSSA-N. The full InChI is InChI=1S/C38H28O11P2.C5H8/c1-27(22-23-39)44-50(45-33-17-7-2-12-28(33)24-40)48-36-20-10-5-15-31(36)38(43)32-16-6-11-21-37(32)49-51(46-34-18-8-3-13-29(34)25-41)47-35-19-9-4-14-30(35)26-42;1-3-5-4-2/h2-21,23-26H,1,22H2;3-5H,1H2,2H3/b;5-4-.
What are the key properties of [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene?
[2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene has a molecular weight of 790.70 g/mol, XLogP of 10.67, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(2-formylphenoxy)phosphanyloxybenzoyl]phenyl] (2-formylphenyl) 4-oxobut-1-en-2-yl phosphite;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142850241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).