(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C21H22O4 — CID 6438503

IUPAC(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
InChIKeyXDKYBPGIBVMHHB-KPKJPENVSA-N
MW338.40 g/mol
LogP4.51
Rot. Bonds6

About (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 6438503) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID6438503
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C
InChIInChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
InChIKeyXDKYBPGIBVMHHB-KPKJPENVSA-N
XLogP4.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 6438503) is (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C.
What is the InChIKey of (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is XDKYBPGIBVMHHB-KPKJPENVSA-N. The full InChI is InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+.
What are the key properties of (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 338.40 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6438503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).