[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone

C35H43FNO4P — CID 66736266

IUPAC[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
SMILESCC1=NC(CCc2ccc(-c3ccc(C(=O)c4ccc(C)cc4)cc3F)cc2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1
InChIInChI=1S/C35H43FNO4P/c1-24-9-13-28(14-10-24)32(38)29-17-18-30(31(36)21-29)27-15-11-26(12-16-27)19-20-35(22-40-25(2)37-35)23-41-42(39,33(3,4)5)34(6,7)8/h9-18,21H,19-20,22-23H2,1-8H3
InChIKeyBVYKAZXZZLHICR-UHFFFAOYSA-N
MW591.70 g/mol
LogP9.04
Rot. Bonds9

About [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone

[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone (PubChem CID 66736266) has the molecular formula C35H43FNO4P and a molecular weight of 591.70 g/mol. Its IUPAC name is [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
PubChem CID66736266
Molecular FormulaC35H43FNO4P
Molecular Weight591.70 g/mol
Exact Mass591.29
IUPAC Name[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
SMILESCC1=NC(CCc2ccc(-c3ccc(C(=O)c4ccc(C)cc4)cc3F)cc2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1
InChIInChI=1S/C35H43FNO4P/c1-24-9-13-28(14-10-24)32(38)29-17-18-30(31(36)21-29)27-15-11-26(12-16-27)19-20-35(22-40-25(2)37-35)23-41-42(39,33(3,4)5)34(6,7)8/h9-18,21H,19-20,22-23H2,1-8H3
InChIKeyBVYKAZXZZLHICR-UHFFFAOYSA-N
XLogP9.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.70
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone (CID 66736266) is [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone is CC1=NC(CCc2ccc(-c3ccc(C(=O)c4ccc(C)cc4)cc3F)cc2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1.
What is the InChIKey of [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
The InChIKey is BVYKAZXZZLHICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FNO4P/c1-24-9-13-28(14-10-24)32(38)29-17-18-30(31(36)21-29)27-15-11-26(12-16-27)19-20-35(22-40-25(2)37-35)23-41-42(39,33(3,4)5)34(6,7)8/h9-18,21H,19-20,22-23H2,1-8H3.
What are the key properties of [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone?
[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone has a molecular weight of 591.70 g/mol, XLogP of 9.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone is sourced from PubChem (CID 66736266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).