3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide

C30H29ClFN4O5P — CID 87796535

IUPAC3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide
SMILESCCOP(=O)(OCC)C(F)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H29ClFN4O5P/c1-3-39-42(38,40-4-2)29(32)21-11-15-23(16-12-21)34-27(37)18-17-26-28(20-9-13-22(31)14-10-20)35-30(41-26)36-19-33-24-7-5-6-8-25(24)36/h5-16,19,29H,3-4,17-18H2,1-2H3,(H,34,37)
InChIKeyYDJBAVVRLXLGIN-UHFFFAOYSA-N
MW611.01 g/mol
LogP8.14
Rot. Bonds12

About 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide

3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide (PubChem CID 87796535) has the molecular formula C30H29ClFN4O5P and a molecular weight of 611.01 g/mol. Its IUPAC name is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide
PubChem CID87796535
Molecular FormulaC30H29ClFN4O5P
Molecular Weight611.01 g/mol
Exact Mass610.15
IUPAC Name3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide
SMILESCCOP(=O)(OCC)C(F)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H29ClFN4O5P/c1-3-39-42(38,40-4-2)29(32)21-11-15-23(16-12-21)34-27(37)18-17-26-28(20-9-13-22(31)14-10-20)35-30(41-26)36-19-33-24-7-5-6-8-25(24)36/h5-16,19,29H,3-4,17-18H2,1-2H3,(H,34,37)
InChIKeyYDJBAVVRLXLGIN-UHFFFAOYSA-N
XLogP8.14
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide?
The IUPAC name of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide (CID 87796535) is 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide.
What is the SMILES notation for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide?
The canonical SMILES for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide is CCOP(=O)(OCC)C(F)c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide?
The InChIKey is YDJBAVVRLXLGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN4O5P/c1-3-39-42(38,40-4-2)29(32)21-11-15-23(16-12-21)34-27(37)18-17-26-28(20-9-13-22(31)14-10-20)35-30(41-26)36-19-33-24-7-5-6-8-25(24)36/h5-16,19,29H,3-4,17-18H2,1-2H3,(H,34,37).
What are the key properties of 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide?
3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide has a molecular weight of 611.01 g/mol, XLogP of 8.14, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[diethoxyphosphoryl(fluoro)methyl]phenyl]propanamide is sourced from PubChem (CID 87796535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).