diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene

C39H40O4P2 — CID 161158895

IUPACdiphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene
SMILESC=C(C)C(=O)OCP(=O)(c1ccccc1)c1ccccc1.C=CC.O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17OP.C17H17O3P.C3H6/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17;1-14(2)17(18)20-13-21(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-3-2/h1-15H,16H2;3-12H,1,13H2,2H3;3H,1H2,2H3
InChIKeyUPQXFUSFOLDZON-UHFFFAOYSA-N
MW634.69 g/mol
LogP8.47
Rot. Bonds9

About diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene

diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene (PubChem CID 161158895) has the molecular formula C39H40O4P2 and a molecular weight of 634.69 g/mol. Its IUPAC name is diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene.

Molecular Properties

Compound Namediphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene
PubChem CID161158895
Molecular FormulaC39H40O4P2
Molecular Weight634.69 g/mol
Exact Mass634.24
IUPAC Namediphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene
SMILESC=C(C)C(=O)OCP(=O)(c1ccccc1)c1ccccc1.C=CC.O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17OP.C17H17O3P.C3H6/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17;1-14(2)17(18)20-13-21(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-3-2/h1-15H,16H2;3-12H,1,13H2,2H3;3H,1H2,2H3
InChIKeyUPQXFUSFOLDZON-UHFFFAOYSA-N
XLogP8.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
[(3-methyl-2-prop-2-enoxybut-2-enyl)-phenylphosphoryl]benzene
CID 15697074
1-(diphenylphosphorylmethyl)-4-ethylbenzene
CID 160537726
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
N,N-dimethyl-1-phenylmethanamine;ethyl 2-methylprop-2-enoate;hydrochloride
CID 173067916
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779

Frequently Asked Questions

What is the IUPAC name of diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene?
The IUPAC name of diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene (CID 161158895) is diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene.
What is the SMILES notation for diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene?
The canonical SMILES for diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene is C=C(C)C(=O)OCP(=O)(c1ccccc1)c1ccccc1.C=CC.O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene?
The InChIKey is UPQXFUSFOLDZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17OP.C17H17O3P.C3H6/c20-21(18-12-6-2-7-13-18,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17;1-14(2)17(18)20-13-21(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-3-2/h1-15H,16H2;3-12H,1,13H2,2H3;3H,1H2,2H3.
What are the key properties of diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene?
diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene has a molecular weight of 634.69 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylphosphorylmethylbenzene;diphenylphosphorylmethyl 2-methylprop-2-enoate;prop-1-ene is sourced from PubChem (CID 161158895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).