(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one

C25H26O5 — CID 71653180

IUPAC(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H26O5/c1-6-15-29-23-16-17(8-11-22(23)28-5)7-10-20(26)18-9-12-21(27-4)19-13-14-25(2,3)30-24(18)19/h6-14,16H,1,15H2,2-5H3/b10-7+
InChIKeyPZQXRWAJAGKYMO-JXMROGBWSA-N
MW406.48 g/mol
LogP5.35
Rot. Bonds8

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one (PubChem CID 71653180) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
PubChem CID71653180
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one
SMILESC=CCOc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC
InChIInChI=1S/C25H26O5/c1-6-15-29-23-16-17(8-11-22(23)28-5)7-10-20(26)18-9-12-21(27-4)19-13-14-25(2,3)30-24(18)19/h6-14,16H,1,15H2,2-5H3/b10-7+
InChIKeyPZQXRWAJAGKYMO-JXMROGBWSA-N
XLogP5.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-aminoacetate
CID 123909222
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 78138967
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 78139157
(E)-3-(1-ethylindol-6-yl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670531
[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 78139084
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 77146054
[5-[(E)-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]-2-methoxyphenyl]urea
CID 163710358
N-[2-methoxy-5-[3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxoprop-1-enyl]phenyl]-1-phenylmethanesulfonamide
CID 123626686
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
CID 90670529
(E)-3-[1-[(3-fluorophenyl)methyl]indol-6-yl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
CID 90670532
[8-[3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 123518143
(E)-3-(3,4-dimethoxyphenyl)-1-(7-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 15293188

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one (CID 71653180) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one is C=CCOc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)ccc1OC.
What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one?
The InChIKey is PZQXRWAJAGKYMO-JXMROGBWSA-N. The full InChI is InChI=1S/C25H26O5/c1-6-15-29-23-16-17(8-11-22(23)28-5)7-10-20(26)18-9-12-21(27-4)19-13-14-25(2,3)30-24(18)19/h6-14,16H,1,15H2,2-5H3/b10-7+.
What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one?
(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one has a molecular weight of 406.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-(4-methoxy-3-prop-2-enoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71653180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).