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

C31H27O4P — CID 71734625

IUPAC(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C(/C2(O)CC2)P(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H27O4P/c1-35-25-19-17-24(18-20-25)29(32)28(23-11-5-2-6-12-23)30(31(33)21-22-31)36(34,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,33H,21-22H2,1H3/b30-28-
InChIKeyPELMRHPDEPUPIU-HYOGKJQXSA-N
MW494.53 g/mol
LogP5.83
Rot. Bonds8

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

(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one (PubChem CID 71734625) has the molecular formula C31H27O4P and a molecular weight of 494.53 g/mol. Its IUPAC name is (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
PubChem CID71734625
Molecular FormulaC31H27O4P
Molecular Weight494.53 g/mol
Exact Mass494.16
IUPAC Name(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(C(=O)/C(=C(/C2(O)CC2)P(=O)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C31H27O4P/c1-35-25-19-17-24(18-20-25)29(32)28(23-11-5-2-6-12-23)30(31(33)21-22-31)36(34,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,33H,21-22H2,1H3/b30-28-
InChIKeyPELMRHPDEPUPIU-HYOGKJQXSA-N
XLogP5.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bis(4-chlorophenyl)phosphoryl-3-(1-hydroxycyclopropyl)-1,2-diphenylprop-2-en-1-one
CID 71734804
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
2-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-one
CID 13203114
2-diphenylphosphoryloxyimino-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)propane-1,3-dione
CID 123147168
1-(6-methoxynaphthalen-2-yl)-3-phenylpropane-1,3-dione
CID 102495157
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-(3-methoxyphenyl)-2-naphthalen-2-ylethane-1,2-dione
CID 170457473
anisole;(1-hydroxycyclohexyl)-phenylmethanone;propanal
CID 175329205
N-[4-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1246678
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226

Frequently Asked Questions

What is the IUPAC name of (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one (CID 71734625) is (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one is COc1ccc(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-methoxyphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is PELMRHPDEPUPIU-HYOGKJQXSA-N. The full InChI is InChI=1S/C31H27O4P/c1-35-25-19-17-24(18-20-25)29(32)28(23-11-5-2-6-12-23)30(31(33)21-22-31)36(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-methoxyphenyl)-2-phenylprop-2-en-1-one?
(Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 494.53 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-diphenylphosphoryl-3-(1-hydroxycyclopropyl)-1-(4-methoxyphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 71734625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).