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

C23H18FNO5 — CID 19560992

IUPAC(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1ccc(F)cc1
InChIInChI=1S/C23H18FNO5/c1-29-23-13-7-16(14-17(23)15-30-19-10-8-18(24)9-11-19)6-12-22(26)20-4-2-3-5-21(20)25(27)28/h2-14H,15H2,1H3/b12-6+
InChIKeyCWFVTHBAZZQJRD-WUXMJOGZSA-N
MW407.40 g/mol
LogP5.22
Rot. Bonds8

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

(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19560992) has the molecular formula C23H18FNO5 and a molecular weight of 407.40 g/mol. Its IUPAC name is (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19560992
Molecular FormulaC23H18FNO5
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1ccc(F)cc1
InChIInChI=1S/C23H18FNO5/c1-29-23-13-7-16(14-17(23)15-30-19-10-8-18(24)9-11-19)6-12-22(26)20-4-2-3-5-21(20)25(27)28/h2-14H,15H2,1H3/b12-6+
InChIKeyCWFVTHBAZZQJRD-WUXMJOGZSA-N
XLogP5.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.22
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-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562657
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19560972
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
(E)-1-(2,4-dichlorophenyl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19562933
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568880
(E)-1-(2,4-dihydroxyphenyl)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19571307
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542997
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
(E)-1-(3-bromophenyl)-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19550932

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 19560992) is (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2[N+](=O)[O-])cc1COc1ccc(F)cc1.
What is the InChIKey of (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is CWFVTHBAZZQJRD-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H18FNO5/c1-29-23-13-7-16(14-17(23)15-30-19-10-8-18(24)9-11-19)6-12-22(26)20-4-2-3-5-21(20)25(27)28/h2-14H,15H2,1H3/b12-6+.
What are the key properties of (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 407.40 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19560992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).