(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C19H18O4 — CID 8858255

IUPAC(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc2c1OCO2
InChIInChI=1S/C19H18O4/c1-12-4-6-15(8-13(12)2)16(20)7-5-14-9-17(21-3)19-18(10-14)22-11-23-19/h4-10H,11H2,1-3H3/b7-5+
InChIKeyNXIHQXLLLGZLEV-FNORWQNLSA-N
MW310.35 g/mol
LogP3.94
Rot. Bonds4

About (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 8858255) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID8858255
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc2c1OCO2
InChIInChI=1S/C19H18O4/c1-12-4-6-15(8-13(12)2)16(20)7-5-14-9-17(21-3)19-18(10-14)22-11-23-19/h4-10H,11H2,1-3H3/b7-5+
InChIKeyNXIHQXLLLGZLEV-FNORWQNLSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.94
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)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685800
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 8858255) is (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C)c(C)c2)cc2c1OCO2.
What is the InChIKey of (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is NXIHQXLLLGZLEV-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18O4/c1-12-4-6-15(8-13(12)2)16(20)7-5-14-9-17(21-3)19-18(10-14)22-11-23-19/h4-10H,11H2,1-3H3/b7-5+.
What are the key properties of (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 310.35 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 8858255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).