(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one

C28H29ClN2O3 — CID 175987752

IUPAC(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CN1CCNCC1Cc1ccccc1
InChIInChI=1S/C28H29ClN2O3/c1-34-27-14-12-24(26(32)13-9-20-7-10-22(29)11-8-20)28(33)25(27)19-31-16-15-30-18-23(31)17-21-5-3-2-4-6-21/h2-14,23,30,33H,15-19H2,1H3/b13-9+
InChIKeyTYHGCSDFYQRIJS-UKTHLTGXSA-N
MW477.00 g/mol
LogP4.97
Rot. Bonds8

About (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 175987752) has the molecular formula C28H29ClN2O3 and a molecular weight of 477.00 g/mol. Its IUPAC name is (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID175987752
Molecular FormulaC28H29ClN2O3
Molecular Weight477.00 g/mol
Exact Mass476.19
IUPAC Name(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CN1CCNCC1Cc1ccccc1
InChIInChI=1S/C28H29ClN2O3/c1-34-27-14-12-24(26(32)13-9-20-7-10-22(29)11-8-20)28(33)25(27)19-31-16-15-30-18-23(31)17-21-5-3-2-4-6-21/h2-14,23,30,33H,15-19H2,1H3/b13-9+
InChIKeyTYHGCSDFYQRIJS-UKTHLTGXSA-N
XLogP4.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.00
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987782
4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
CID 70681862
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(E)-1-[2-hydroxy-4-methoxy-3-[(2-methoxy-3,3,5-trimethylthian-4-yl)methyl]phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960816
(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
CID 175987762
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
2-benzyl-1-[(E)-3-chloroprop-2-enyl]piperazine
CID 107901402
2-[1-[(3-chloro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 69347794

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 175987752) is (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CN1CCNCC1Cc1ccccc1.
What is the InChIKey of (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is TYHGCSDFYQRIJS-UKTHLTGXSA-N. The full InChI is InChI=1S/C28H29ClN2O3/c1-34-27-14-12-24(26(32)13-9-20-7-10-22(29)11-8-20)28(33)25(27)19-31-16-15-30-18-23(31)17-21-5-3-2-4-6-21/h2-14,23,30,33H,15-19H2,1H3/b13-9+.
What are the key properties of (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 477.00 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 175987752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).