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

C23H23ClN2O4 — CID 19567406

IUPAC(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCOc1ccccc1OCc1cc(/C=C/C(=O)c2nn(C)cc2Cl)ccc1OC
InChIInChI=1S/C23H23ClN2O4/c1-4-29-21-7-5-6-8-22(21)30-15-17-13-16(10-12-20(17)28-3)9-11-19(27)23-18(24)14-26(2)25-23/h5-14H,4,15H2,1-3H3/b11-9+
InChIKeyCFOVQMOXQSNMGP-PKNBQFBNSA-N
MW426.90 g/mol
LogP4.96
Rot. Bonds9

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

(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19567406) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19567406
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCCOc1ccccc1OCc1cc(/C=C/C(=O)c2nn(C)cc2Cl)ccc1OC
InChIInChI=1S/C23H23ClN2O4/c1-4-29-21-7-5-6-8-22(21)30-15-17-13-16(10-12-20(17)28-3)9-11-19(27)23-18(24)14-26(2)25-23/h5-14H,4,15H2,1-3H3/b11-9+
InChIKeyCFOVQMOXQSNMGP-PKNBQFBNSA-N
XLogP4.96
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544336
(E)-3-[3-(chloromethyl)-4-methoxyphenyl]-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567282
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 19567244
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19567262
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[4-methoxy-3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]prop-2-en-1-one
CID 19567364
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 6211569
2-[4-[(E)-3-(4-chloro-1-methylpyrazol-3-yl)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19567439
(E)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544755
(E)-3-[3-(ethoxymethyl)-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19544270
(E)-3-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methyl-4-nitropyrazol-3-yl)prop-2-en-1-one
CID 19543630
(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19567406) is (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is CCOc1ccccc1OCc1cc(/C=C/C(=O)c2nn(C)cc2Cl)ccc1OC.
What is the InChIKey of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is CFOVQMOXQSNMGP-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-4-29-21-7-5-6-8-22(21)30-15-17-13-16(10-12-20(17)28-3)9-11-19(27)23-18(24)14-26(2)25-23/h5-14H,4,15H2,1-3H3/b11-9+.
What are the key properties of (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 426.90 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[3-[(2-ethoxyphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19567406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).