(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one

C41H28Cl2F6O4 — CID 163696010

IUPAC(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one
SMILESC/C=C(\C=C/CCl)C(=O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Cl)cc5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H28Cl2F6O4/c1-2-26(4-3-25-42)37(50)28-7-17-33(18-8-28)52-35-21-11-30(12-22-35)39(40(44,45)46,41(47,48)49)31-13-23-36(24-14-31)53-34-19-9-29(10-20-34)38(51)27-5-15-32(43)16-6-27/h2-24H,25H2,1H3/b4-3-,26-2+
InChIKeyJXAFEKLPIYEELD-UVOJZKGNSA-N
MW769.57 g/mol
LogP12.49
Rot. Bonds12

About (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one

(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one (PubChem CID 163696010) has the molecular formula C41H28Cl2F6O4 and a molecular weight of 769.57 g/mol. Its IUPAC name is (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one
PubChem CID163696010
Molecular FormulaC41H28Cl2F6O4
Molecular Weight769.57 g/mol
Exact Mass768.13
IUPAC Name(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one
SMILESC/C=C(\C=C/CCl)C(=O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Cl)cc5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C41H28Cl2F6O4/c1-2-26(4-3-25-42)37(50)28-7-17-33(18-8-28)52-35-21-11-30(12-22-35)39(40(44,45)46,41(47,48)49)31-13-23-36(24-14-31)53-34-19-9-29(10-20-34)38(51)27-5-15-32(43)16-6-27/h2-24H,25H2,1H3/b4-3-,26-2+
InChIKeyJXAFEKLPIYEELD-UVOJZKGNSA-N
XLogP12.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.57
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z,2E)-5-chloro-1-(4-chlorophenyl)-2-ethylidenepent-3-en-1-one
CID 134597496
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58795328
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59816947
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone;(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]phenyl]methanone
CID 91292573
(Z,2E)-2-ethylidene-1-[4-(4-hydroxyphenoxy)phenyl]hex-3-en-1-one
CID 170154355
bis(4-methylphenyl)methanone;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157198968
(4-tert-butylphenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(3S)-3-methylhex-5-en-3-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 137394987
benzene-1,4-diol;bis(4-chlorophenyl)methanone;[4-[4-[4-(4-chlorobenzoyl)phenoxy]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 159184900
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
bis[4-(4-tert-butylphenoxy)phenyl]methanone
CID 130415299
[2-[4-[2-[4-(2-benzoyl-3-chlorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-6-chlorophenyl]-phenylmethanone
CID 153031509
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one?
The IUPAC name of (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one (CID 163696010) is (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one.
What is the SMILES notation for (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one?
The canonical SMILES for (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one is C/C=C(\C=C/CCl)C(=O)c1ccc(Oc2ccc(C(c3ccc(Oc4ccc(C(=O)c5ccc(Cl)cc5)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1.
What is the InChIKey of (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one?
The InChIKey is JXAFEKLPIYEELD-UVOJZKGNSA-N. The full InChI is InChI=1S/C41H28Cl2F6O4/c1-2-26(4-3-25-42)37(50)28-7-17-33(18-8-28)52-35-21-11-30(12-22-35)39(40(44,45)46,41(47,48)49)31-13-23-36(24-14-31)53-34-19-9-29(10-20-34)38(51)27-5-15-32(43)16-6-27/h2-24H,25H2,1H3/b4-3-,26-2+.
What are the key properties of (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one?
(Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one has a molecular weight of 769.57 g/mol, XLogP of 12.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-5-chloro-1-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2-ethylidenepent-3-en-1-one is sourced from PubChem (CID 163696010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).