(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

C22H24O5 — CID 101433518

IUPAC(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(CC=C(C)C)c(O)cc2O)cc1OC
InChIInChI=1S/C22H24O5/c1-14(2)5-6-15-11-16(20(25)13-19(15)24)7-9-18(23)17-8-10-21(26-3)22(12-17)27-4/h5,7-13,24-25H,6H2,1-4H3/b9-7+
InChIKeyNRZCJAGJMUJLMU-VQHVLOKHSA-N
MW368.43 g/mol
LogP4.52
Rot. Bonds7

About (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one

(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 101433518) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID101433518
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cc(CC=C(C)C)c(O)cc2O)cc1OC
InChIInChI=1S/C22H24O5/c1-14(2)5-6-15-11-16(20(25)13-19(15)24)7-9-18(23)17-8-10-21(26-3)22(12-17)27-4/h5,7-13,24-25H,6H2,1-4H3/b9-7+
InChIKeyNRZCJAGJMUJLMU-VQHVLOKHSA-N
XLogP4.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 10473311
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-1-(3,4-dimethoxyphenyl)-3-(2-phenylphenyl)prop-2-en-1-one
CID 175745581
(E)-3-(3-bromo-2,4-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884918
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 101433518) is (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cc(CC=C(C)C)c(O)cc2O)cc1OC.
What is the InChIKey of (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is NRZCJAGJMUJLMU-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24O5/c1-14(2)5-6-15-11-16(20(25)13-19(15)24)7-9-18(23)17-8-10-21(26-3)22(12-17)27-4/h5,7-13,24-25H,6H2,1-4H3/b9-7+.
What are the key properties of (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 368.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101433518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).