3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one

C24H24NO3P — CID 12024911

IUPAC3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C24H24NO3P/c1-18(19(2)26)24(20-14-16-21(28-3)17-15-20)25-29(27,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,24H,1H2,2-3H3,(H,25,27)
InChIKeySAJUICVRQYKVBZ-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.40
Rot. Bonds8

About 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one

3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one (PubChem CID 12024911) has the molecular formula C24H24NO3P and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
PubChem CID12024911
Molecular FormulaC24H24NO3P
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C24H24NO3P/c1-18(19(2)26)24(20-14-16-21(28-3)17-15-20)25-29(27,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,24H,1H2,2-3H3,(H,25,27)
InChIKeySAJUICVRQYKVBZ-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.40
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

methyl 2-[(diphenylphosphorylamino)-(4-fluorophenyl)methyl]prop-2-enoate
CID 11407198
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one
CID 23643632
(1R)-N-diphenylphosphoryl-1-(4-methoxyphenyl)-3-phenylprop-2-yn-1-amine
CID 101481551
3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one
CID 23642443
2-(diphenylphosphorylamino)-2-(4-methylphenyl)-1-phenylethanone
CID 101360122
(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
CID 100962675
(1R,2R)-N-diphenylphosphoryl-N'-[(4-methoxyphenyl)methyl]-1,2-diphenylethane-1,2-diamine
CID 163522190
(2S,4S)-N-diphenylphosphoryl-4-isocyano-4-(4-methoxyphenyl)-1-phenylbutan-2-amine
CID 100962663
4-[(1S)-1-(4-methoxyanilino)-2-oxo-2-phenylethyl]benzoic acid
CID 175404529
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-tert-butylphenyl)-3-(diphenylphosphorylamino)-N,N-diethyl-3-(4-methoxyphenyl)propanamide;hydrate
CID 139186757
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796

Frequently Asked Questions

What is the IUPAC name of 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one (CID 12024911) is 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one is C=C(C(C)=O)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one?
The InChIKey is SAJUICVRQYKVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO3P/c1-18(19(2)26)24(20-14-16-21(28-3)17-15-20)25-29(27,22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-17,24H,1H2,2-3H3,(H,25,27).
What are the key properties of 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one?
3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one has a molecular weight of 405.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diphenylphosphorylamino)-(4-methoxyphenyl)methyl]but-3-en-2-one is sourced from PubChem (CID 12024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).