(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

C20H19ClO6 — CID 31473134

IUPAC(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C20H19ClO6/c1-23-16-11-17(24-2)14(21)10-13(16)15(22)5-4-12-8-18(25-3)20-19(9-12)26-6-7-27-20/h4-5,8-11H,6-7H2,1-3H3/b5-4+
InChIKeyVPSDYWQTACKZKO-SNAWJCMRSA-N
MW390.82 g/mol
LogP4.03
Rot. Bonds6

About (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one

(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (PubChem CID 31473134) has the molecular formula C20H19ClO6 and a molecular weight of 390.82 g/mol. Its IUPAC name is (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
PubChem CID31473134
Molecular FormulaC20H19ClO6
Molecular Weight390.82 g/mol
Exact Mass390.09
IUPAC Name(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C20H19ClO6/c1-23-16-11-17(24-2)14(21)10-13(16)15(22)5-4-12-8-18(25-3)20-19(9-12)26-6-7-27-20/h4-5,8-11H,6-7H2,1-3H3/b5-4+
InChIKeyVPSDYWQTACKZKO-SNAWJCMRSA-N
XLogP4.03
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 66871110
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
(5-chloro-2-methoxyphenyl)methyl (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8992572
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 16559489
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(4-cyanophenyl) (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 16559496

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one (CID 31473134) is (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c3c(c2)OCCO3)cc1Cl.
What is the InChIKey of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
The InChIKey is VPSDYWQTACKZKO-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H19ClO6/c1-23-16-11-17(24-2)14(21)10-13(16)15(22)5-4-12-8-18(25-3)20-19(9-12)26-6-7-27-20/h4-5,8-11H,6-7H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one?
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one has a molecular weight of 390.82 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one is sourced from PubChem (CID 31473134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).