(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

C23H24O6 — CID 68552465

IUPAC(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C23H24O6/c1-26-20-11-7-16(22(14-20)28-3)5-9-18(24)13-19(25)10-6-17-8-12-21(27-2)15-23(17)29-4/h5-12,14-15H,13H2,1-4H3/b9-5+,10-6+
InChIKeyHMDKHQKBIPMEDA-NXZHAISVSA-N
MW396.44 g/mol
LogP3.98
Rot. Bonds10

About (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 68552465) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID68552465
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C23H24O6/c1-26-20-11-7-16(22(14-20)28-3)5-9-18(24)13-19(25)10-6-17-8-12-21(27-2)15-23(17)29-4/h5-12,14-15H,13H2,1-4H3/b9-5+,10-6+
InChIKeyHMDKHQKBIPMEDA-NXZHAISVSA-N
XLogP3.98
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2,4-dimethoxyphenyl)-2-oxobut-3-enoic acid
CID 82159207
1-(2,4-dimethoxyphenyl)penta-1,4-dien-3-one
CID 175699870
(2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoic acid
CID 1368846
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
N-butan-2-yl-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3598582
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
(E)-N,N-bis(2-chloroethyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 11012991
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(4-chlorophenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732877
sodium (2Z,4E)-5-(2,4-dimethoxyphenyl)-3-methylpenta-2,4-dienoate
CID 23662890
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 82043566

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 68552465) is (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is HMDKHQKBIPMEDA-NXZHAISVSA-N. The full InChI is InChI=1S/C23H24O6/c1-26-20-11-7-16(22(14-20)28-3)5-9-18(24)13-19(25)10-6-17-8-12-21(27-2)15-23(17)29-4/h5-12,14-15H,13H2,1-4H3/b9-5+,10-6+.
What are the key properties of (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 396.44 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(2,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 68552465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).