methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate

C23H21FNO3P — CID 11407198

IUPACmethyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FNO3P/c1-17(23(26)28-2)22(18-13-15-19(24)16-14-18)25-29(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,22H,1H2,2H3,(H,25,27)
InChIKeyCKLDXSPHCILBMY-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.11
Rot. Bonds7

About methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate

methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate (PubChem CID 11407198) has the molecular formula C23H21FNO3P and a molecular weight of 409.40 g/mol. Its IUPAC name is methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
PubChem CID11407198
Molecular FormulaC23H21FNO3P
Molecular Weight409.40 g/mol
Exact Mass409.12
IUPAC Namemethyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C23H21FNO3P/c1-17(23(26)28-2)22(18-13-15-19(24)16-14-18)25-29(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,22H,1H2,2H3,(H,25,27)
InChIKeyCKLDXSPHCILBMY-UHFFFAOYSA-N
XLogP4.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
CID 12024911
2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]-3-methylbut-3-en-1-ol
CID 132551523
2-(diphenylphosphorylamino)-2-(4-methylphenyl)-1-phenylethanone
CID 101360122
2-(diphenylphosphorylamino)-1,2-diphenylethanone
CID 86012008
methyl 2-[(R)-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(4-fluoroanilino)methyl]prop-2-enoate
CID 138965368
methyl (3S)-3-(4-fluorophenyl)-2-methylidenepent-4-enoate
CID 102598500
methyl (3R)-4-cyclohexyl-3-(diphenylphosphorylamino)-2-methylidenebutanoate
CID 102044114
methyl 4-benzoyl-3-(4-fluorophenyl)-2-methylidenehex-5-enoate
CID 78156415
methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(2-chlorophenyl)-(diphenylphosphinothioylamino)methyl]prop-2-enoate
CID 23643726
N-diphenylphosphoryl-4-fluoroaniline
CID 23234466
methyl 2-[(R)-(2-methylanilino)-phenylmethyl]prop-2-enoate
CID 138968921

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate (CID 11407198) is methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate?
The InChIKey is CKLDXSPHCILBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FNO3P/c1-17(23(26)28-2)22(18-13-15-19(24)16-14-18)25-29(27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,22H,1H2,2H3,(H,25,27).
What are the key properties of methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate?
methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate has a molecular weight of 409.40 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11407198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).