(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

C21H24O5 — CID 91715816

IUPAC(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CC/C=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4-
InChIKeyFWDXZNKYDTXGOT-XQRVVYSFSA-N
MW356.42 g/mol
LogP3.81
Rot. Bonds9

About (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (PubChem CID 91715816) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID91715816
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CC/C=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4-
InChIKeyFWDXZNKYDTXGOT-XQRVVYSFSA-N
XLogP3.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
7-[3-(ethylaminomethyl)-4-hydroxy-5-(hydroxymethoxy)phenyl]-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 162944674
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
5-(4-hydroxy-3-methoxyphenyl)pent-2-enal
CID 86067900
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-piperidin-1-ylpent-2-en-1-one
CID 11630663
(E)-1-(3,4-dimethoxyphenyl)-7-pyridin-3-ylhept-4-en-3-one
CID 53357194
CID 175936648
CID 175936648
(4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-4,6-dien-3-one
CID 5372374
4-[(E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)hept-3-enyl]-2-methoxyphenol
CID 45276601

Frequently Asked Questions

What is the IUPAC name of (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The IUPAC name of (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (CID 91715816) is (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.
What is the SMILES notation for (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The canonical SMILES for (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is COc1cc(CC/C=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The InChIKey is FWDXZNKYDTXGOT-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4-.
What are the key properties of (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one has a molecular weight of 356.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 91715816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).