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

C24H22ClNO3 — CID 175987782

IUPAC(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CNCc1ccccc1
InChIInChI=1S/C24H22ClNO3/c1-29-23-14-12-20(22(27)13-9-17-7-10-19(25)11-8-17)24(28)21(23)16-26-15-18-5-3-2-4-6-18/h2-14,26,28H,15-16H2,1H3/b13-9+
InChIKeyCFTIEOSUFZEBRM-UKTHLTGXSA-N
MW407.90 g/mol
LogP5.24
Rot. Bonds8

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

(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 175987782) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID175987782
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CNCc1ccccc1
InChIInChI=1S/C24H22ClNO3/c1-29-23-14-12-20(22(27)13-9-17-7-10-19(25)11-8-17)24(28)21(23)16-26-15-18-5-3-2-4-6-18/h2-14,26,28H,15-16H2,1H3/b13-9+
InChIKeyCFTIEOSUFZEBRM-UKTHLTGXSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-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

(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987752
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(E)-1-(2-hydroxyphenyl)-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-one
CID 12681944
2-[2-chloro-4-[3-(4-chlorophenyl)prop-2-enoyl]-3-hydroxyphenyl]acetic acid
CID 4612769
3-(4-chlorophenyl)-1-(4,5-dimethoxy-2-methylphenyl)prop-2-en-1-one
CID 4230109
(E)-1-(3-benzyl-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 23110678
(E)-3-(4-chlorophenyl)-1-(2,2-dimethyl-4-phenylmethoxy-3H-1-benzofuran-7-yl)prop-2-en-1-one
CID 70681862
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 175987782) is (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(O)c1CNCc1ccccc1.
What is the InChIKey of (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is CFTIEOSUFZEBRM-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-29-23-14-12-20(22(27)13-9-17-7-10-19(25)11-8-17)24(28)21(23)16-26-15-18-5-3-2-4-6-18/h2-14,26,28H,15-16H2,1H3/b13-9+.
What are the key properties of (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 407.90 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(benzylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 175987782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).