[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid

C22H26N2O9P2 — CID 87962891

IUPAC[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1C(=O)N(C)CCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C22H26N2O9P2/c1-14-18(23-20(33-14)15-7-5-4-6-8-15)11-12-24(2)21(25)17-13-16(9-10-19(17)32-3)22(34(26,27)28)35(29,30)31/h4-10,13,22H,11-12H2,1-3H3,(H2,26,27,28)(H2,29,30,31)
InChIKeyPMLCLMJOWCXIOO-UHFFFAOYSA-N
MW524.40 g/mol
LogP3.33
Rot. Bonds9

About [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid

[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid (PubChem CID 87962891) has the molecular formula C22H26N2O9P2 and a molecular weight of 524.40 g/mol. Its IUPAC name is [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid
PubChem CID87962891
Molecular FormulaC22H26N2O9P2
Molecular Weight524.40 g/mol
Exact Mass524.11
IUPAC Name[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid
SMILESCOc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1C(=O)N(C)CCc1nc(-c2ccccc2)oc1C
InChIInChI=1S/C22H26N2O9P2/c1-14-18(23-20(33-14)15-7-5-4-6-8-15)11-12-24(2)21(25)17-13-16(9-10-19(17)32-3)22(34(26,27)28)35(29,30)31/h4-10,13,22H,11-12H2,1-3H3,(H2,26,27,28)(H2,29,30,31)
InChIKeyPMLCLMJOWCXIOO-UHFFFAOYSA-N
XLogP3.33
TPSA170.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2,2-bis(4,5-dimethyl-2-oxo-1,3,2λ5-dioxaphospholan-2-yl)ethyl]-2-methoxy-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 87966465
4-[bis(ethylamino)phosphoryl-[[(4S,5S)-4,5-dimethyl-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]oxy]methyl]-2-fluoro-N-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]benzamide
CID 87963383
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51335973
(2-methoxyphenyl) 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
CID 31702472
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55611791
2-methyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-5-phenylbenzamide
CID 166367592
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2,4-dimethoxybenzoate
CID 16588780
[diethoxyphosphoryloxy-[3-fluoro-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]phosphonic acid
CID 87962376
methyl (2S)-2-[6-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]naphthalen-2-yl]propanoate
CID 46837096
1-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 51333609
N-(2-methoxyethyl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanamide
CID 110647568
N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]benzamide
CID 110415241

Frequently Asked Questions

What is the IUPAC name of [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid (CID 87962891) is [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid is COc1ccc(C(P(=O)(O)O)P(=O)(O)O)cc1C(=O)N(C)CCc1nc(-c2ccccc2)oc1C.
What is the InChIKey of [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid?
The InChIKey is PMLCLMJOWCXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O9P2/c1-14-18(23-20(33-14)15-7-5-4-6-8-15)11-12-24(2)21(25)17-13-16(9-10-19(17)32-3)22(34(26,27)28)35(29,30)31/h4-10,13,22H,11-12H2,1-3H3,(H2,26,27,28)(H2,29,30,31).
What are the key properties of [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid?
[[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid has a molecular weight of 524.40 g/mol, XLogP of 3.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-methoxy-3-[methyl-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbamoyl]phenyl]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 87962891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).