(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one

C28H24Cl2O4 — CID 57399349

IUPAC(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C28H24Cl2O4/c1-32-25-11-6-19(7-12-25)4-8-21-16-26(33-2)18-28(34-3)27(21)13-10-24(31)9-5-20-14-22(29)17-23(30)15-20/h4-18H,1-3H3/b8-4+,9-5+,13-10+
InChIKeyYDOKUGBJNSJPOL-PFTBZRNWSA-N
MW495.40 g/mol
LogP7.49
Rot. Bonds9

About (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one

(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (PubChem CID 57399349) has the molecular formula C28H24Cl2O4 and a molecular weight of 495.40 g/mol. Its IUPAC name is (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
PubChem CID57399349
Molecular FormulaC28H24Cl2O4
Molecular Weight495.40 g/mol
Exact Mass494.11
IUPAC Name(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C28H24Cl2O4/c1-32-25-11-6-19(7-12-25)4-8-21-16-26(33-2)18-28(34-3)27(21)13-10-24(31)9-5-20-14-22(29)17-23(30)15-20/h4-18H,1-3H3/b8-4+,9-5+,13-10+
InChIKeyYDOKUGBJNSJPOL-PFTBZRNWSA-N
XLogP7.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1E,4E)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl] nitrate
CID 57397686
(1E,4E)-1-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-5-(2-fluorophenyl)penta-1,4-dien-3-one
CID 57402868
3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-ethylprop-2-enamide
CID 174654961
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 54583718
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 71652530
(E)-N-butyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495784
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
(E)-N-cyclohexyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 71495781
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 54581750
7-bromo-3-[(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoyl]chromen-2-one
CID 122194605
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one (CID 57399349) is (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
The InChIKey is YDOKUGBJNSJPOL-PFTBZRNWSA-N. The full InChI is InChI=1S/C28H24Cl2O4/c1-32-25-11-6-19(7-12-25)4-8-21-16-26(33-2)18-28(34-3)27(21)13-10-24(31)9-5-20-14-22(29)17-23(30)15-20/h4-18H,1-3H3/b8-4+,9-5+,13-10+.
What are the key properties of (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one?
(1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one has a molecular weight of 495.40 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3,5-dichlorophenyl)-5-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]penta-1,4-dien-3-one is sourced from PubChem (CID 57399349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).