(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal

C25H26O7 — CID 126747979

IUPAC(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
SMILESCOc1cc(/C=C/C(=O)C(C)(CCC=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C25H26O7/c1-25(13-4-14-26,23(29)11-7-17-5-9-19(27)21(15-17)31-2)24(30)12-8-18-6-10-20(28)22(16-18)32-3/h5-12,14-16,27-28H,4,13H2,1-3H3/b11-7+,12-8+
InChIKeySWJGAIHDYBEOKR-MKICQXMISA-N
MW438.48 g/mol
LogP3.97
Rot. Bonds11

About (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal

(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal (PubChem CID 126747979) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal.

Molecular Properties

Compound Name(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
PubChem CID126747979
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Name(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal
SMILESCOc1cc(/C=C/C(=O)C(C)(CCC=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C25H26O7/c1-25(13-4-14-26,23(29)11-7-17-5-9-19(27)21(15-17)31-2)24(30)12-8-18-6-10-20(28)22(16-18)32-3/h5-12,14-16,27-28H,4,13H2,1-3H3/b11-7+,12-8+
InChIKeySWJGAIHDYBEOKR-MKICQXMISA-N
XLogP3.97
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4,4-dimethylhepta-1,6-diene-3,5-dione
CID 22402054
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-3-oxopent-4-enal
CID 174593371
(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
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
(E,2R)-2-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
CID 154732301
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
CID 174827534
CID 174827534
5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-(4-methylphenyl)pent-4-ene-1,3-dione
CID 68815817

Frequently Asked Questions

What is the IUPAC name of (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal?
The IUPAC name of (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal (CID 126747979) is (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal.
What is the SMILES notation for (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal?
The canonical SMILES for (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal is COc1cc(/C=C/C(=O)C(C)(CCC=O)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal?
The InChIKey is SWJGAIHDYBEOKR-MKICQXMISA-N. The full InChI is InChI=1S/C25H26O7/c1-25(13-4-14-26,23(29)11-7-17-5-9-19(27)21(15-17)31-2)24(30)12-8-18-6-10-20(28)22(16-18)32-3/h5-12,14-16,27-28H,4,13H2,1-3H3/b11-7+,12-8+.
What are the key properties of (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal?
(E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal has a molecular weight of 438.48 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(4-hydroxy-3-methoxyphenyl)-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-5-oxohept-6-enal is sourced from PubChem (CID 126747979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).