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

C22H22O4 — CID 118057441

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C22H22O4/c1-22(2)12-11-17-13-15(6-9-19(17)26-22)5-8-18(23)16-7-10-20(24-3)21(14-16)25-4/h5-14H,1-4H3/b8-5+
InChIKeyWNCXVAQPGRBUGO-VMPITWQZSA-N
MW350.41 g/mol
LogP4.78
Rot. Bonds5

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

(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one (PubChem CID 118057441) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
PubChem CID118057441
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)cc1OC
InChIInChI=1S/C22H22O4/c1-22(2)12-11-17-13-15(6-9-19(17)26-22)5-8-18(23)16-7-10-20(24-3)21(14-16)25-4/h5-14H,1-4H3/b8-5+
InChIKeyWNCXVAQPGRBUGO-VMPITWQZSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218
(E)-3-(2,2-dimethylchromen-6-yl)prop-2-enoic acid
CID 10513634
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-1-(2,2-dimethylchromen-6-yl)-3-[5-(hydroxymethyl)furan-2-yl]prop-2-en-1-one
CID 71213140
(E)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-1-(3-methoxy-4-methylphenyl)prop-2-en-1-one
CID 118199631
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7947742
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
CID 71653180

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one (CID 118057441) is (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc3c(c2)C=CC(C)(C)O3)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
The InChIKey is WNCXVAQPGRBUGO-VMPITWQZSA-N. The full InChI is InChI=1S/C22H22O4/c1-22(2)12-11-17-13-15(6-9-19(17)26-22)5-8-18(23)16-7-10-20(24-3)21(14-16)25-4/h5-14H,1-4H3/b8-5+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one has a molecular weight of 350.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 118057441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).