1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione

C23H24O4 — CID 58901396

IUPAC1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(C)c(OC)c2)ccc1C
InChIInChI=1S/C23H24O4/c1-16-5-7-18(13-22(16)26-3)9-11-20(24)15-21(25)12-10-19-8-6-17(2)23(14-19)27-4/h5-14H,15H2,1-4H3
InChIKeyMGVCQFLRCWFHLN-UHFFFAOYSA-N
MW364.44 g/mol
LogP4.58
Rot. Bonds8

About 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione

1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 58901396) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
PubChem CID58901396
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(C=CC(=O)CC(=O)C=Cc2ccc(C)c(OC)c2)ccc1C
InChIInChI=1S/C23H24O4/c1-16-5-7-18(13-22(16)26-3)9-11-20(24)15-21(25)12-10-19-8-6-17(2)23(14-19)27-4/h5-14H,15H2,1-4H3
InChIKeyMGVCQFLRCWFHLN-UHFFFAOYSA-N
XLogP4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
CID 174827534
CID 174827534
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1-(3,4-dimethylphenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68555339
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione (CID 58901396) is 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione is COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(C)c(OC)c2)ccc1C.
What is the InChIKey of 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is MGVCQFLRCWFHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-16-5-7-18(13-22(16)26-3)9-11-20(24)15-21(25)12-10-19-8-6-17(2)23(14-19)27-4/h5-14H,15H2,1-4H3.
What are the key properties of 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione?
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 364.44 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 58901396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).