(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one

C34H26ClOP — CID 10436600

IUPAC(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26ClOP/c35-29-24-21-27(22-25-29)23-26-33(36)34(28-13-5-1-6-14-28)37(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26H/b26-23+
InChIKeyBXCLTYXODLHJTD-WNAAXNPUSA-N
MW517.01 g/mol
LogP7.14
Rot. Bonds7

About (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one

(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one (PubChem CID 10436600) has the molecular formula C34H26ClOP and a molecular weight of 517.01 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
PubChem CID10436600
Molecular FormulaC34H26ClOP
Molecular Weight517.01 g/mol
Exact Mass516.14
IUPAC Name(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H26ClOP/c35-29-24-21-27(22-25-29)23-26-33(36)34(28-13-5-1-6-14-28)37(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26H/b26-23+
InChIKeyBXCLTYXODLHJTD-WNAAXNPUSA-N
XLogP7.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.01
LogP ≤ 57.14
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

(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
(E)-1-[2-(dibenzylamino)phenyl]-4-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
CID 177395576
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
benzyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 71623704
1-(4-chlorophenyl)-3-[4-[(E)-3-phenylprop-2-enoyl]phenyl]urea
CID 11176351
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
N-[2-(4-chlorophenyl)ethenyl]benzamide
CID 76527848
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
CID 173256953
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The IUPAC name of (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one (CID 10436600) is (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one is O=C(/C=C/c1ccc(Cl)cc1)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
The InChIKey is BXCLTYXODLHJTD-WNAAXNPUSA-N. The full InChI is InChI=1S/C34H26ClOP/c35-29-24-21-27(22-25-29)23-26-33(36)34(28-13-5-1-6-14-28)37(30-15-7-2-8-16-30,31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-26H/b26-23+.
What are the key properties of (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one?
(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one has a molecular weight of 517.01 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one is sourced from PubChem (CID 10436600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).