(E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one

C22H26O4 — CID 130437225

IUPAC(E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one
SMILESCOC1=CC=C(C(=O)/C=C/C2=CC3=C(CC2)OC(C)(C)C=C3)CC1OC
InChIInChI=1S/C22H26O4/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/h5,7-8,10-13,21H,6,9,14H2,1-4H3/b8-5+
InChIKeyDJVVJLRZVBFRBC-VMPITWQZSA-N
MW354.45 g/mol
LogP4.33
Rot. Bonds5

About (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one

(E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one (PubChem CID 130437225) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one
PubChem CID130437225
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one
SMILESCOC1=CC=C(C(=O)/C=C/C2=CC3=C(CC2)OC(C)(C)C=C3)CC1OC
InChIInChI=1S/C22H26O4/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/h5,7-8,10-13,21H,6,9,14H2,1-4H3/b8-5+
InChIKeyDJVVJLRZVBFRBC-VMPITWQZSA-N
XLogP4.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one (CID 130437225) is (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one is COC1=CC=C(C(=O)/C=C/C2=CC3=C(CC2)OC(C)(C)C=C3)CC1OC.
What is the InChIKey of (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one?
The InChIKey is DJVVJLRZVBFRBC-VMPITWQZSA-N. The full InChI is InChI=1S/C22H26O4/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/h5,7-8,10-13,21H,6,9,14H2,1-4H3/b8-5+.
What are the key properties of (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one?
(E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one has a molecular weight of 354.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,5-dimethoxycyclohexa-1,3-dien-1-yl)-3-(2,2-dimethyl-7,8-dihydrochromen-6-yl)prop-2-en-1-one is sourced from PubChem (CID 130437225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).