sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone

C27H21NaO5P+ — CID 157398737

IUPACsodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone
SMILESCP(=O)(Oc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C(=O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C27H21O5P.Na/c1-33(30,31-24-16-12-22(13-17-24)26(28)20-8-4-2-5-9-20)32-25-18-14-23(15-19-25)27(29)21-10-6-3-7-11-21;/h2-19H,1H3;/q;+1
InChIKeyDMTPQMQVRKAMAV-UHFFFAOYSA-N
MW479.42 g/mol
LogP3.43
Rot. Bonds8

About sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone

sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone (PubChem CID 157398737) has the molecular formula C27H21NaO5P+ and a molecular weight of 479.42 g/mol. Its IUPAC name is sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone.

Molecular Properties

Compound Namesodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone
PubChem CID157398737
Molecular FormulaC27H21NaO5P+
Molecular Weight479.42 g/mol
Exact Mass479.10
IUPAC Namesodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone
SMILESCP(=O)(Oc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C(=O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C27H21O5P.Na/c1-33(30,31-24-16-12-22(13-17-24)26(28)20-8-4-2-5-9-20)32-25-18-14-23(15-19-25)27(29)21-10-6-3-7-11-21;/h2-19H,1H3;/q;+1
InChIKeyDMTPQMQVRKAMAV-UHFFFAOYSA-N
XLogP3.43
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-benzoylphenoxy)-propylphosphoryl]oxyphenyl]-phenylmethanone
CID 87136573
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
disodium;diphenylmethanone
CID 19380838
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-phenylmethanone
CID 144654455
[4-(4-phenoxyphosphanyloxybenzoyl)phenyl] diphenyl phosphate
CID 170068226
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
1,3-bis[[methyl(phenoxy)phosphoryl]oxy]benzene;ethane
CID 160703248

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone?
The IUPAC name of sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone (CID 157398737) is sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone.
What is the SMILES notation for sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone?
The canonical SMILES for sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone is CP(=O)(Oc1ccc(C(=O)c2ccccc2)cc1)Oc1ccc(C(=O)c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone?
The InChIKey is DMTPQMQVRKAMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21O5P.Na/c1-33(30,31-24-16-12-22(13-17-24)26(28)20-8-4-2-5-9-20)32-25-18-14-23(15-19-25)27(29)21-10-6-3-7-11-21;/h2-19H,1H3;/q;+1.
What are the key properties of sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone?
sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone has a molecular weight of 479.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(4-benzoylphenoxy)-methylphosphoryl]oxyphenyl]-phenylmethanone is sourced from PubChem (CID 157398737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).