(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one

C35H29OP — CID 11755568

IUPAC(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
SMILESC/C(=C\c1ccccc1)C(=O)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29OP/c1-28(27-29-17-7-2-8-18-29)34(36)35(30-19-9-3-10-20-30)37(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-27H,1H3/b28-27+
InChIKeyCMUVJMSNZBDQIA-BYYHNAKLSA-N
MW496.59 g/mol
LogP6.87
Rot. Bonds7

About (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one

(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one (PubChem CID 11755568) has the molecular formula C35H29OP and a molecular weight of 496.59 g/mol. Its IUPAC name is (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
PubChem CID11755568
Molecular FormulaC35H29OP
Molecular Weight496.59 g/mol
Exact Mass496.20
IUPAC Name(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
SMILESC/C(=C\c1ccccc1)C(=O)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H29OP/c1-28(27-29-17-7-2-8-18-29)34(36)35(30-19-9-3-10-20-30)37(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-27H,1H3/b28-27+
InChIKeyCMUVJMSNZBDQIA-BYYHNAKLSA-N
XLogP6.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione
CID 134924093
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(Z)-2-methyl-N-oxo-3-phenylprop-2-enamide
CID 134576531
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069
zinc bis((E)-2-methyl-3-phenylprop-2-enoate)
CID 19869367
(E)-N,N,2-trimethyl-3-phenylprop-2-enamide
CID 6372631
(E)-2-methyl-3-phenyl-1-trimethylsilylprop-2-en-1-one
CID 6394466
N-hydroxy-2-methyl-3-phenylprop-2-enamide
CID 141089970
(E)-2-methyl-1,6-diphenylhex-1-ene-3,4-dione
CID 101412712
1-[2-[(E)-1,2-diphenylethenyl]phenyl]ethanone
CID 11380988
(1E,4E)-2-methyl-1-phenylhexa-1,4-dien-3-one
CID 11355910
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one (CID 11755568) is (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one is C/C(=C\c1ccccc1)C(=O)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The InChIKey is CMUVJMSNZBDQIA-BYYHNAKLSA-N. The full InChI is InChI=1S/C35H29OP/c1-28(27-29-17-7-2-8-18-29)34(36)35(30-19-9-3-10-20-30)37(31-21-11-4-12-22-31,32-23-13-5-14-24-32)33-25-15-6-16-26-33/h2-27H,1H3/b28-27+.
What are the key properties of (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one has a molecular weight of 496.59 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one is sourced from PubChem (CID 11755568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).