[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate

C32H25ClFNO6 — CID 172762665

IUPAC[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccc(F)cc1)OC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C32H25ClFNO6/c1-39-31(37)28(16-20-4-14-27(36)15-5-20)35(19-21-2-12-26(34)13-3-21)41-32(38)30-18-24-7-6-23(17-29(24)40-30)22-8-10-25(33)11-9-22/h2-15,17-18,28,36H,16,19H2,1H3/t28-/m0/s1
InChIKeyLWYNUPOFBUDBPX-NDEPHWFRSA-N
MW574.00 g/mol
LogP6.96
Rot. Bonds9

About [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate

[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate (PubChem CID 172762665) has the molecular formula C32H25ClFNO6 and a molecular weight of 574.00 g/mol. Its IUPAC name is [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate
PubChem CID172762665
Molecular FormulaC32H25ClFNO6
Molecular Weight574.00 g/mol
Exact Mass573.14
IUPAC Name[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccc(F)cc1)OC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C32H25ClFNO6/c1-39-31(37)28(16-20-4-14-27(36)15-5-20)35(19-21-2-12-26(34)13-3-21)41-32(38)30-18-24-7-6-23(17-29(24)40-30)22-8-10-25(33)11-9-22/h2-15,17-18,28,36H,16,19H2,1H3/t28-/m0/s1
InChIKeyLWYNUPOFBUDBPX-NDEPHWFRSA-N
XLogP6.96
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.00
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate 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

methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 68666576
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
(2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-hydroxy-2-[(3-methylphenyl)methyl]phenyl]propanoic acid
CID 91173645
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
(2S)-2-[[6-(4-chlorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]oxy-(furan-3-ylmethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 172741019
methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 141073623
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259

Frequently Asked Questions

What is the IUPAC name of [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate (CID 172762665) is [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate is COC(=O)[C@H](Cc1ccc(O)cc1)N(Cc1ccc(F)cc1)OC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1.
What is the InChIKey of [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate?
The InChIKey is LWYNUPOFBUDBPX-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H25ClFNO6/c1-39-31(37)28(16-20-4-14-27(36)15-5-20)35(19-21-2-12-26(34)13-3-21)41-32(38)30-18-24-7-6-23(17-29(24)40-30)22-8-10-25(33)11-9-22/h2-15,17-18,28,36H,16,19H2,1H3/t28-/m0/s1.
What are the key properties of [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate?
[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate has a molecular weight of 574.00 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 172762665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).