(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid

C24H22O8 — CID 123807494

IUPAC(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid
SMILESCOc1cc(/C=C/C(=O)C(CCC(=O)O)C(=O)/C=C/c2ccc(O)c(C=O)c2)ccc1O
InChIInChI=1S/C24H22O8/c1-32-23-13-16(5-10-22(23)29)4-9-21(28)18(6-11-24(30)31)20(27)8-3-15-2-7-19(26)17(12-15)14-25/h2-5,7-10,12-14,18,26,29H,6,11H2,1H3,(H,30,31)/b8-3+,9-4+
InChIKeyAWCRNHDKMILHHH-BQYBEJQRSA-N
MW438.43 g/mol
LogP3.26
Rot. Bonds11

About (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid

(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid (PubChem CID 123807494) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid
PubChem CID123807494
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid
SMILESCOc1cc(/C=C/C(=O)C(CCC(=O)O)C(=O)/C=C/c2ccc(O)c(C=O)c2)ccc1O
InChIInChI=1S/C24H22O8/c1-32-23-13-16(5-10-22(23)29)4-9-21(28)18(6-11-24(30)31)20(27)8-3-15-2-7-19(26)17(12-15)14-25/h2-5,7-10,12-14,18,26,29H,6,11H2,1H3,(H,30,31)/b8-3+,9-4+
InChIKeyAWCRNHDKMILHHH-BQYBEJQRSA-N
XLogP3.26
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.26
H-Bond Donors ≤ 53
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

2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-oxohex-5-enoate
CID 74385235
4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde
CID 126550662
4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-4-oxobutanoic acid
CID 175117816
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
4-amino-2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 59420119
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid?
The IUPAC name of (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid (CID 123807494) is (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid.
What is the SMILES notation for (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid?
The canonical SMILES for (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid is COc1cc(/C=C/C(=O)C(CCC(=O)O)C(=O)/C=C/c2ccc(O)c(C=O)c2)ccc1O.
What is the InChIKey of (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid?
The InChIKey is AWCRNHDKMILHHH-BQYBEJQRSA-N. The full InChI is InChI=1S/C24H22O8/c1-32-23-13-16(5-10-22(23)29)4-9-21(28)18(6-11-24(30)31)20(27)8-3-15-2-7-19(26)17(12-15)14-25/h2-5,7-10,12-14,18,26,29H,6,11H2,1H3,(H,30,31)/b8-3+,9-4+.
What are the key properties of (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid?
(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid has a molecular weight of 438.43 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid is sourced from PubChem (CID 123807494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).