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

C24H18FNO7 — CID 19568948

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H18FNO7/c1-30-21-8-3-15(2-7-20(27)16-4-9-22-24(11-16)33-14-32-22)10-17(21)13-31-23-12-18(25)5-6-19(23)26(28)29/h2-12H,13-14H2,1H3/b7-2+
InChIKeyRKHITMWKNIUHKF-FARCUNLSSA-N
MW451.41 g/mol
LogP4.95
Rot. Bonds8

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

(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19568948) has the molecular formula C24H18FNO7 and a molecular weight of 451.41 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19568948
Molecular FormulaC24H18FNO7
Molecular Weight451.41 g/mol
Exact Mass451.11
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1COc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H18FNO7/c1-30-21-8-3-15(2-7-20(27)16-4-9-22-24(11-16)33-14-32-22)10-17(21)13-31-23-12-18(25)5-6-19(23)26(28)29/h2-12H,13-14H2,1H3/b7-2+
InChIKeyRKHITMWKNIUHKF-FARCUNLSSA-N
XLogP4.95
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
(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)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
(E)-1-(1,3-benzodioxol-5-yl)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-en-1-one
CID 19568924
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568896
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932
(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)-3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 19566700
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19568948) is (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1COc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is RKHITMWKNIUHKF-FARCUNLSSA-N. The full InChI is InChI=1S/C24H18FNO7/c1-30-21-8-3-15(2-7-20(27)16-4-9-22-24(11-16)33-14-32-22)10-17(21)13-31-23-12-18(25)5-6-19(23)26(28)29/h2-12H,13-14H2,1H3/b7-2+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 451.41 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19568948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).