(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

C23H22ClFN2O3 — CID 19540902

IUPAC(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)c1C
InChIInChI=1S/C23H22ClFN2O3/c1-4-27-15(2)19(13-26-27)22(28)9-5-16-6-10-23(29-3)17(11-16)14-30-18-7-8-21(25)20(24)12-18/h5-13H,4,14H2,1-3H3/b9-5+
InChIKeyAJZCWUGJWXETNV-WEVVVXLNSA-N
MW428.89 g/mol
LogP5.49
Rot. Bonds8

About (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19540902) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID19540902
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCCn1ncc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)c1C
InChIInChI=1S/C23H22ClFN2O3/c1-4-27-15(2)19(13-26-27)22(28)9-5-16-6-10-23(29-3)17(11-16)14-30-18-7-8-21(25)20(24)12-18/h5-13H,4,14H2,1-3H3/b9-5+
InChIKeyAJZCWUGJWXETNV-WEVVVXLNSA-N
XLogP5.49
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.89
LogP ≤ 55.49
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-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19540953
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19540858
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 19556895
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569149
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-1-(2,4-dichlorophenyl)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19562933
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19563280
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562914
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554807
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one (CID 19540902) is (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is CCn1ncc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)c(Cl)c3)c2)c1C.
What is the InChIKey of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is AJZCWUGJWXETNV-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c1-4-27-15(2)19(13-26-27)22(28)9-5-16-6-10-23(29-3)17(11-16)14-30-18-7-8-21(25)20(24)12-18/h5-13H,4,14H2,1-3H3/b9-5+.
What are the key properties of (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 428.89 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19540902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).