(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one

C22H22O5 — CID 15293188

IUPAC(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc3c(cc2O)OC(C)(C)C=C3)cc1OC
InChIInChI=1S/C22H22O5/c1-22(2)10-9-15-12-16(18(24)13-20(15)27-22)17(23)7-5-14-6-8-19(25-3)21(11-14)26-4/h5-13,24H,1-4H3/b7-5+
InChIKeyZYRBWHCMGRZOKP-FNORWQNLSA-N
MW366.41 g/mol
LogP4.49
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one

(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one (PubChem CID 15293188) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
PubChem CID15293188
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc3c(cc2O)OC(C)(C)C=C3)cc1OC
InChIInChI=1S/C22H22O5/c1-22(2)10-9-15-12-16(18(24)13-20(15)27-22)17(23)7-5-14-6-8-19(25-3)21(11-14)26-4/h5-13,24H,1-4H3/b7-5+
InChIKeyZYRBWHCMGRZOKP-FNORWQNLSA-N
XLogP4.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 118057441
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
methyl 7-hydroxy-2,2-dimethylchromene-6-carboxylate
CID 101088554
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
CID 10513634
(E)-3-(3-ethoxy-4-fluorophenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 71544850
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 89411428
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
1-(7-hydroxy-5-methoxy-2,2-dimethylchromen-6-yl)-3-phenylprop-2-en-1-one
CID 73195975
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 66571956

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one (CID 15293188) is (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc3c(cc2O)OC(C)(C)C=C3)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The InChIKey is ZYRBWHCMGRZOKP-FNORWQNLSA-N. The full InChI is InChI=1S/C22H22O5/c1-22(2)10-9-15-12-16(18(24)13-20(15)27-22)17(23)7-5-14-6-8-19(25-3)21(11-14)26-4/h5-13,24H,1-4H3/b7-5+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one?
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one has a molecular weight of 366.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 15293188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).