1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate

C44H50ClO14- — CID 159583877

IUPAC1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate
SMILESCCOC(C=Cc1ccc(OC)c(OC)c1)C=Cc1ccc(OC)c(OC)c1.COc1ccc(C=CC(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H28O5.C21H22O5.ClHO4/c1-6-28-19(11-7-17-9-13-20(24-2)22(15-17)26-4)12-8-18-10-14-21(25-3)23(16-18)27-5;1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4;2-1(3,4)5/h7-16,19H,6H2,1-5H3;5-14H,1-4H3;(H,2,3,4,5)/p-1
InChIKeyMJJCFIIBDCJHQT-UHFFFAOYSA-M
MW838.32 g/mol
LogP4.11
Rot. Bonds18

About 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate

1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate (PubChem CID 159583877) has the molecular formula C44H50ClO14- and a molecular weight of 838.32 g/mol. Its IUPAC name is 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate.

Molecular Properties

Compound Name1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate
PubChem CID159583877
Molecular FormulaC44H50ClO14-
Molecular Weight838.32 g/mol
Exact Mass837.29
IUPAC Name1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate
SMILESCCOC(C=Cc1ccc(OC)c(OC)c1)C=Cc1ccc(OC)c(OC)c1.COc1ccc(C=CC(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H28O5.C21H22O5.ClHO4/c1-6-28-19(11-7-17-9-13-20(24-2)22(15-17)26-4)12-8-18-10-14-21(25-3)23(16-18)27-5;1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4;2-1(3,4)5/h7-16,19H,6H2,1-5H3;5-14H,1-4H3;(H,2,3,4,5)/p-1
InChIKeyMJJCFIIBDCJHQT-UHFFFAOYSA-M
XLogP4.11
TPSA192.38 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate with MolForge

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Related Compounds

(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
(2S)-4-(3,4-dimethoxyphenyl)but-3-ene-1,2-diol
CID 162958577
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077
5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxopent-4-enal
CID 91312479
1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
1-[3,4-bis(hydroxymethyl)phenyl]-5-(diethylamino)-7-(3,4-dimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 123769357

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate?
The IUPAC name of 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate (CID 159583877) is 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate.
What is the SMILES notation for 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate?
The canonical SMILES for 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate is CCOC(C=Cc1ccc(OC)c(OC)c1)C=Cc1ccc(OC)c(OC)c1.COc1ccc(C=CC(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate?
The InChIKey is MJJCFIIBDCJHQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28O5.C21H22O5.ClHO4/c1-6-28-19(11-7-17-9-13-20(24-2)22(15-17)26-4)12-8-18-10-14-21(25-3)23(16-18)27-5;1-23-18-11-7-15(13-20(18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)21(14-16)26-4;2-1(3,4)5/h7-16,19H,6H2,1-5H3;5-14H,1-4H3;(H,2,3,4,5)/p-1.
What are the key properties of 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate?
1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate has a molecular weight of 838.32 g/mol, XLogP of 4.11, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;4-[5-(3,4-dimethoxyphenyl)-3-ethoxypenta-1,4-dienyl]-1,2-dimethoxybenzene;perchlorate is sourced from PubChem (CID 159583877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).