(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C22H28ClN3O4 — CID 98806935

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1OC
InChIInChI=1S/C22H28ClN3O4/c1-5-29-22-19(23)12-17(13-20(22)28-4)6-7-21(27)26-10-8-25(9-11-26)14-18-15(2)24-30-16(18)3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+
InChIKeyQFCURQFTPCMIJZ-VOTSOKGWSA-N
MW433.94 g/mol
LogP3.71
Rot. Bonds7

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 98806935) has the molecular formula C22H28ClN3O4 and a molecular weight of 433.94 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID98806935
Molecular FormulaC22H28ClN3O4
Molecular Weight433.94 g/mol
Exact Mass433.18
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1OC
InChIInChI=1S/C22H28ClN3O4/c1-5-29-22-19(23)12-17(13-20(22)28-4)6-7-21(27)26-10-8-25(9-11-26)14-18-15(2)24-30-16(18)3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+
InChIKeyQFCURQFTPCMIJZ-VOTSOKGWSA-N
XLogP3.71
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.71
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-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 86973903
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94571670
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506327
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735
(Z)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 94135470
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-(2-methylpropyl)piperazin-1-yl]prop-2-en-1-one
CID 76858661
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 34739056
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]methanone
CID 119857217

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 98806935) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is CCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QFCURQFTPCMIJZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H28ClN3O4/c1-5-29-22-19(23)12-17(13-20(22)28-4)6-7-21(27)26-10-8-25(9-11-26)14-18-15(2)24-30-16(18)3/h6-7,12-13H,5,8-11,14H2,1-4H3/b7-6+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 433.94 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 98806935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).