3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one

C28H27N3O4 — CID 24744903

IUPAC3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(Cn2c(=O)oc3cc(C(=O)/C=C/c4ccccc4)ccc32)CC1
InChIInChI=1S/C28H27N3O4/c1-34-26-10-6-5-9-23(26)30-17-15-29(16-18-30)20-31-24-13-12-22(19-27(24)35-28(31)33)25(32)14-11-21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3/b14-11+
InChIKeyWHMVFCRGXWVXNO-SDNWHVSQSA-N
MW469.54 g/mol
LogP4.28
Rot. Bonds7

About 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one

3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one (PubChem CID 24744903) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
PubChem CID24744903
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(Cn2c(=O)oc3cc(C(=O)/C=C/c4ccccc4)ccc32)CC1
InChIInChI=1S/C28H27N3O4/c1-34-26-10-6-5-9-23(26)30-17-15-29(16-18-30)20-31-24-13-12-22(19-27(24)35-28(31)33)25(32)14-11-21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3/b14-11+
InChIKeyWHMVFCRGXWVXNO-SDNWHVSQSA-N
XLogP4.28
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24744902
3-[(dimethylamino)methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24745064
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
(E)-N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 11826347
3-methyl-6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-benzoxazol-2-one
CID 54088296
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 68643663
6-[1-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylpropyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556360
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(3-phenylprop-2-enoxy)pyran-4-one
CID 71962562
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methoxy]benzoic acid
CID 20985299
(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylbut-2-enoic acid
CID 18954705

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one (CID 24744903) is 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(Cn2c(=O)oc3cc(C(=O)/C=C/c4ccccc4)ccc32)CC1.
What is the InChIKey of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is WHMVFCRGXWVXNO-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-34-26-10-6-5-9-23(26)30-17-15-29(16-18-30)20-31-24-13-12-22(19-27(24)35-28(31)33)25(32)14-11-21-7-3-2-4-8-21/h2-14,19H,15-18,20H2,1H3/b14-11+.
What are the key properties of 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one?
3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 469.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).