N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide

C35H37N4O7P — CID 91142083

IUPACN-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide
SMILESCCOP(=O)(C=Cc1cn(-c2ccccc2)nc1NC(=O)c1ccc(OCc2nc(-c3ccccc3)oc2CC)c(OC)c1)OCC
InChIInChI=1S/C35H37N4O7P/c1-5-30-29(36-35(46-30)25-14-10-8-11-15-25)24-43-31-19-18-26(22-32(31)42-4)34(40)37-33-27(20-21-47(41,44-6-2)45-7-3)23-39(38-33)28-16-12-9-13-17-28/h8-23H,5-7,24H2,1-4H3,(H,37,38,40)
InChIKeySLLZUIAAYCNYOI-UHFFFAOYSA-N
MW656.68 g/mol
LogP8.17
Rot. Bonds15

About N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide

N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide (PubChem CID 91142083) has the molecular formula C35H37N4O7P and a molecular weight of 656.68 g/mol. Its IUPAC name is N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide
PubChem CID91142083
Molecular FormulaC35H37N4O7P
Molecular Weight656.68 g/mol
Exact Mass656.24
IUPAC NameN-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide
SMILESCCOP(=O)(C=Cc1cn(-c2ccccc2)nc1NC(=O)c1ccc(OCc2nc(-c3ccccc3)oc2CC)c(OC)c1)OCC
InChIInChI=1S/C35H37N4O7P/c1-5-30-29(36-35(46-30)25-14-10-8-11-15-25)24-43-31-19-18-26(22-32(31)42-4)34(40)37-33-27(20-21-47(41,44-6-2)45-7-3)23-39(38-33)28-16-12-9-13-17-28/h8-23H,5-7,24H2,1-4H3,(H,37,38,40)
InChIKeySLLZUIAAYCNYOI-UHFFFAOYSA-N
XLogP8.17
TPSA126.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxybenzamide
CID 90779054
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-2-pyridin-3-yl-1,3-oxazole
CID 86605854
N-(4-formyl-1-phenylpyrazol-3-yl)-2-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetamide
CID 86605795
ethyl 2-[4-[5-ethyl-4-[[4-[(4-formyl-1-phenylpyrazol-3-yl)oxymethyl]-2-methoxyphenoxy]methyl]-1,3-oxazol-2-yl]phenyl]acetate
CID 86605920
4-[[4-[[4-[(E)-2-diethoxyphosphorylethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-ethoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
CID 86605808
[(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid
CID 23076386
2-[3-[[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]acetic acid
CID 69431218
4-[[4-[[5-[(Z)-2-diethoxyphosphorylethenyl]-2-phenylpyrimidin-4-yl]oxymethyl]-2-methoxyphenoxy]methyl]-2-(furan-2-yl)-5-methyl-1,3-oxazole
CID 86605897
1-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanone
CID 51333609
ethyl 2-[4-[4-[[2-methoxy-4-[[4-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]phenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
CID 86605927
2-[4-(2-diethoxyphosphorylethenyl)-3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]pyrazol-1-yl]ethanol
CID 91390601
4-[[4-[[4-(2-diethoxyphosphorylethenyl)-2-phenyl-1,3-oxazol-5-yl]methoxy]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 91507825

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide?
The IUPAC name of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide (CID 91142083) is N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide?
The canonical SMILES for N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide is CCOP(=O)(C=Cc1cn(-c2ccccc2)nc1NC(=O)c1ccc(OCc2nc(-c3ccccc3)oc2CC)c(OC)c1)OCC.
What is the InChIKey of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide?
The InChIKey is SLLZUIAAYCNYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N4O7P/c1-5-30-29(36-35(46-30)25-14-10-8-11-15-25)24-43-31-19-18-26(22-32(31)42-4)34(40)37-33-27(20-21-47(41,44-6-2)45-7-3)23-39(38-33)28-16-12-9-13-17-28/h8-23H,5-7,24H2,1-4H3,(H,37,38,40).
What are the key properties of N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide?
N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide has a molecular weight of 656.68 g/mol, XLogP of 8.17, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-diethoxyphosphorylethenyl)-1-phenylpyrazol-3-yl]-4-[(5-ethyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-methoxybenzamide is sourced from PubChem (CID 91142083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).