(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one

C31H27O3P — CID 71734621

IUPAC(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C(/C2(O)CC2)P(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H27O3P/c1-23-17-19-25(20-18-23)29(32)28(24-11-5-2-6-12-24)30(31(33)21-22-31)35(34,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,33H,21-22H2,1H3/b30-28-
InChIKeyWVTUERIWEMHIEB-HYOGKJQXSA-N
MW478.53 g/mol
LogP6.13
Rot. Bonds7

About (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one

(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one (PubChem CID 71734621) has the molecular formula C31H27O3P and a molecular weight of 478.53 g/mol. Its IUPAC name is (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one
PubChem CID71734621
Molecular FormulaC31H27O3P
Molecular Weight478.53 g/mol
Exact Mass478.17
IUPAC Name(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one
SMILESCc1ccc(C(=O)/C(=C(/C2(O)CC2)P(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H27O3P/c1-23-17-19-25(20-18-23)29(32)28(24-11-5-2-6-12-24)30(31(33)21-22-31)35(34,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,33H,21-22H2,1H3/b30-28-
InChIKeyWVTUERIWEMHIEB-HYOGKJQXSA-N
XLogP6.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.13
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

(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1,2-diphenylprop-2-en-1-one
CID 71734622
(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 71734625
(Z)-3-bis(4-chlorophenyl)phosphoryl-3-(1-hydroxycyclopropyl)-1,2-diphenylprop-2-en-1-one
CID 71734804
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
diphenylphosphoryl-(3-methylphenyl)methanone
CID 57182272
benzoic acid;4-methylbenzoic acid
CID 71272637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-methylbenzamide
CID 3090259
bis(4-methylphenyl)phosphoryl-(4-methylphenyl)methanone
CID 154663446
[3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-2-yl]phosphonic acid
CID 66796627
4-methyl-N-(triphenyl-λ5-phosphanylidene)benzamide
CID 13438783
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505

Frequently Asked Questions

What is the IUPAC name of (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one (CID 71734621) is (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one is Cc1ccc(C(=O)/C(=C(/C2(O)CC2)P(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is WVTUERIWEMHIEB-HYOGKJQXSA-N. The full InChI is InChI=1S/C31H27O3P/c1-23-17-19-25(20-18-23)29(32)28(24-11-5-2-6-12-24)30(31(33)21-22-31)35(34,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,33H,21-22H2,1H3/b30-28-.
What are the key properties of (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one?
(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 478.53 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methylphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 71734621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).