3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one

C23H21N2O3PS — CID 23642443

IUPAC3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N2O3PS/c1-17(18(2)26)23(19-13-15-20(16-14-19)25(27)28)24-29(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23H,1H2,2H3,(H,24,30)
InChIKeyGYCUPNPYNDHHAS-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.42
Rot. Bonds8

About 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one

3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one (PubChem CID 23642443) has the molecular formula C23H21N2O3PS and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one
PubChem CID23642443
Molecular FormulaC23H21N2O3PS
Molecular Weight436.47 g/mol
Exact Mass436.10
IUPAC Name3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N2O3PS/c1-17(18(2)26)23(19-13-15-20(16-14-19)25(27)28)24-29(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23H,1H2,2H3,(H,24,30)
InChIKeyGYCUPNPYNDHHAS-UHFFFAOYSA-N
XLogP4.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
(4-nitrophenyl)-diphenyl-sulfanylidene-λ5-phosphane
CID 71366671
phenyl 2-[(R)-hydroxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 102523169
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-(4-nitrophenyl)methyl]prop-2-enoate
CID 11211463
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 20513762
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324

Frequently Asked Questions

What is the IUPAC name of 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one?
The IUPAC name of 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one (CID 23642443) is 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one.
What is the SMILES notation for 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one?
The canonical SMILES for 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one is C=C(C(C)=O)C(NP(=S)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one?
The InChIKey is GYCUPNPYNDHHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O3PS/c1-17(18(2)26)23(19-13-15-20(16-14-19)25(27)28)24-29(30,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,23H,1H2,2H3,(H,24,30).
What are the key properties of 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one?
3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one has a molecular weight of 436.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(diphenylphosphinothioylamino)-(4-nitrophenyl)methyl]but-3-en-2-one is sourced from PubChem (CID 23642443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).