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

C23H24O4 — CID 11143033

IUPAC(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H24O4/c1-3-26-22-13-7-18(8-14-22)5-11-20(24)17-21(25)12-6-19-9-15-23(16-10-19)27-4-2/h5-16H,3-4,17H2,1-2H3/b11-5+,12-6+
InChIKeyPSMJRZXZJADHRX-YDWXAUTNSA-N
MW364.44 g/mol
LogP4.74
Rot. Bonds10

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

(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 11143033) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID11143033
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC)cc2)cc1
InChIInChI=1S/C23H24O4/c1-3-26-22-13-7-18(8-14-22)5-11-20(24)17-21(25)12-6-19-9-15-23(16-10-19)27-4-2/h5-16H,3-4,17H2,1-2H3/b11-5+,12-6+
InChIKeyPSMJRZXZJADHRX-YDWXAUTNSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.74
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

methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-3-(4-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 28639843
3-(4-ethoxyphenyl)-N,N-diethylprop-2-enamide
CID 73010710
N-(2-acetamidoethyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 76857065
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
tert-butyl (E)-3-(4-ethoxyphenyl)prop-2-eneperoxoate
CID 142376825
2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
(E)-N-(3,5-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 805674

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione (CID 11143033) is (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione is CCOc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCC)cc2)cc1.
What is the InChIKey of (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is PSMJRZXZJADHRX-YDWXAUTNSA-N. The full InChI is InChI=1S/C23H24O4/c1-3-26-22-13-7-18(8-14-22)5-11-20(24)17-21(25)12-6-19-9-15-23(16-10-19)27-4-2/h5-16H,3-4,17H2,1-2H3/b11-5+,12-6+.
What are the key properties of (1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 364.44 g/mol, XLogP of 4.74, 10 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(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 11143033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).