(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione

C21H18F2O4 — CID 123367153

IUPAC(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cccc(F)c1/C=C/C(=O)CC(=O)/C=C/c1c(F)cccc1OC
InChIInChI=1S/C21H18F2O4/c1-26-20-7-3-5-18(22)16(20)11-9-14(24)13-15(25)10-12-17-19(23)6-4-8-21(17)27-2/h3-12H,13H2,1-2H3/b11-9+,12-10+
InChIKeyJBVRLDSNPXWEML-WGDLNXRISA-N
MW372.37 g/mol
LogP4.24
Rot. Bonds8

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

(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 123367153) has the molecular formula C21H18F2O4 and a molecular weight of 372.37 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID123367153
Molecular FormulaC21H18F2O4
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cccc(F)c1/C=C/C(=O)CC(=O)/C=C/c1c(F)cccc1OC
InChIInChI=1S/C21H18F2O4/c1-26-20-7-3-5-18(22)16(20)11-9-14(24)13-15(25)10-12-17-19(23)6-4-8-21(17)27-2/h3-12H,13H2,1-2H3/b11-9+,12-10+
InChIKeyJBVRLDSNPXWEML-WGDLNXRISA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.24
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

3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 69486170
(1E,6E)-1-(2-hydroxy-6-methoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552536
(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480438
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
(E)-N-(2,5-difluorophenyl)-3-(2,6-dimethoxyphenyl)prop-2-enamide
CID 28560857
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
methyl (E)-3-[2-(hydroxymethyl)-6-methoxyphenyl]prop-2-enoate
CID 19598060
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 123367153) is (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cccc(F)c1/C=C/C(=O)CC(=O)/C=C/c1c(F)cccc1OC.
What is the InChIKey of (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is JBVRLDSNPXWEML-WGDLNXRISA-N. The full InChI is InChI=1S/C21H18F2O4/c1-26-20-7-3-5-18(22)16(20)11-9-14(24)13-15(25)10-12-17-19(23)6-4-8-21(17)27-2/h3-12H,13H2,1-2H3/b11-9+,12-10+.
What are the key properties of (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 372.37 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 123367153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).