(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one

C17H13F2NO5 — CID 7514946

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C17H13F2NO5/c1-24-16-9-11(6-8-15(16)25-17(18)19)5-7-14(21)12-3-2-4-13(10-12)20(22)23/h2-10,17H,1H3/b7-5+
InChIKeySGCHAKVVNMMNQY-FNORWQNLSA-N
MW349.29 g/mol
LogP4.10
Rot. Bonds7

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 7514946) has the molecular formula C17H13F2NO5 and a molecular weight of 349.29 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID7514946
Molecular FormulaC17H13F2NO5
Molecular Weight349.29 g/mol
Exact Mass349.08
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(F)F
InChIInChI=1S/C17H13F2NO5/c1-24-16-9-11(6-8-15(16)25-17(18)19)5-7-14(21)12-3-2-4-13(10-12)20(22)23/h2-10,17H,1H3/b7-5+
InChIKeySGCHAKVVNMMNQY-FNORWQNLSA-N
XLogP4.10
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 26561960
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 8832990
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one (CID 7514946) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is SGCHAKVVNMMNQY-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13F2NO5/c1-24-16-9-11(6-8-15(16)25-17(18)19)5-7-14(21)12-3-2-4-13(10-12)20(22)23/h2-10,17H,1H3/b7-5+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 349.29 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 7514946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).