(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one

C21H20N2O7 — CID 88867522

IUPAC(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(N=O)c(OC)c(OC)c2)cc(N=O)c1OC
InChIInChI=1S/C21H20N2O7/c1-27-18-11-13(9-16(22-25)20(18)29-3)5-7-15(24)8-6-14-10-17(23-26)21(30-4)19(12-14)28-2/h5-12H,1-4H3/b7-5+,8-6+
InChIKeyZPBOIRIJCJVNFE-KQQUZDAGSA-N
MW412.40 g/mol
LogP4.81
Rot. Bonds10

About (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one (PubChem CID 88867522) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
PubChem CID88867522
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(N=O)c(OC)c(OC)c2)cc(N=O)c1OC
InChIInChI=1S/C21H20N2O7/c1-27-18-11-13(9-16(22-25)20(18)29-3)5-7-15(24)8-6-14-10-17(23-26)21(30-4)19(12-14)28-2/h5-12H,1-4H3/b7-5+,8-6+
InChIKeyZPBOIRIJCJVNFE-KQQUZDAGSA-N
XLogP4.81
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
(1E,4E,6E)-5-hydroxy-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,4,6-trien-3-one
CID 137360965
1,2,3-trimethoxy-5-[(Z)-2-(4-methoxy-3-nitrosophenyl)ethenyl]benzene
CID 88896043
(1E,4E)-1-(2,3,4-trimethoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231643
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
(1E,4E)-1-(3,4,5-trimethoxyphenyl)-5-(3,5,6-trimethylpyrazin-2-yl)penta-1,4-dien-3-one
CID 155537820
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(1E,4E)-1,5-bis[4-(2-azidoethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 15986962
(1E,4E)-1-(2-hydroxy-5-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 118731497
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one (CID 88867522) is (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one is COc1cc(/C=C/C(=O)/C=C/c2cc(N=O)c(OC)c(OC)c2)cc(N=O)c1OC.
What is the InChIKey of (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one?
The InChIKey is ZPBOIRIJCJVNFE-KQQUZDAGSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-27-18-11-13(9-16(22-25)20(18)29-3)5-7-15(24)8-6-14-10-17(23-26)21(30-4)19(12-14)28-2/h5-12H,1-4H3/b7-5+,8-6+.
What are the key properties of (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one has a molecular weight of 412.40 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(3,4-dimethoxy-5-nitrosophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 88867522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).