(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C25H21ClO5 — CID 19569019

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1COc1ccc(C)cc1Cl
InChIInChI=1S/C25H21ClO5/c1-16-3-8-23(20(26)11-16)29-14-19-12-17(5-9-22(19)28-2)4-7-21(27)18-6-10-24-25(13-18)31-15-30-24/h3-13H,14-15H2,1-2H3/b7-4+
InChIKeyHFBQJAXNOZEADI-QPJJXVBHSA-N
MW436.89 g/mol
LogP5.86
Rot. Bonds7

About (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19569019) has the molecular formula C25H21ClO5 and a molecular weight of 436.89 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19569019
Molecular FormulaC25H21ClO5
Molecular Weight436.89 g/mol
Exact Mass436.11
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1COc1ccc(C)cc1Cl
InChIInChI=1S/C25H21ClO5/c1-16-3-8-23(20(26)11-16)29-14-19-12-17(5-9-22(19)28-2)4-7-21(27)18-6-10-24-25(13-18)31-15-30-24/h3-13H,14-15H2,1-2H3/b7-4+
InChIKeyHFBQJAXNOZEADI-QPJJXVBHSA-N
XLogP5.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 19556631
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19556653
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559114
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565067
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561136
(E)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564747
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 5110556

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19569019) is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1COc1ccc(C)cc1Cl.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is HFBQJAXNOZEADI-QPJJXVBHSA-N. The full InChI is InChI=1S/C25H21ClO5/c1-16-3-8-23(20(26)11-16)29-14-19-12-17(5-9-22(19)28-2)4-7-21(27)18-6-10-24-25(13-18)31-15-30-24/h3-13H,14-15H2,1-2H3/b7-4+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 436.89 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19569019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).