methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

C29H21Cl2F2NO4 — CID 69208822

IUPACmethyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O
InChIInChI=1S/C29H21Cl2F2NO4/c1-38-29(37)26(12-16-2-4-17(5-3-16)19-6-9-24(32)22(30)14-19)34-28(36)21-13-18(8-11-27(21)35)20-7-10-25(33)23(31)15-20/h2-11,13-15,26,35H,12H2,1H3,(H,34,36)
InChIKeyFCEKOMSJAIYCAD-UHFFFAOYSA-N
MW556.39 g/mol
LogP6.83
Rot. Bonds7

About methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate

methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (PubChem CID 69208822) has the molecular formula C29H21Cl2F2NO4 and a molecular weight of 556.39 g/mol. Its IUPAC name is methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
PubChem CID69208822
Molecular FormulaC29H21Cl2F2NO4
Molecular Weight556.39 g/mol
Exact Mass555.08
IUPAC Namemethyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O
InChIInChI=1S/C29H21Cl2F2NO4/c1-38-29(37)26(12-16-2-4-17(5-3-16)19-6-9-24(32)22(30)14-19)34-28(36)21-13-18(8-11-27(21)35)20-7-10-25(33)23(31)15-20/h2-11,13-15,26,35H,12H2,1H3,(H,34,36)
InChIKeyFCEKOMSJAIYCAD-UHFFFAOYSA-N
XLogP6.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
methyl (2S)-2-[[2-hydroxy-5-(3-hydroxy-4-methoxyphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 142862263
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91238770
methyl (2S)-2-[[2-hydroxy-5-(3-nitrophenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoate
CID 58717845
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789
2-[[(2S)-2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 69208114
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 162603426

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The IUPAC name of methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate (CID 69208822) is methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is COC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(F)c(Cl)c2)ccc1O.
What is the InChIKey of methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
The InChIKey is FCEKOMSJAIYCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2F2NO4/c1-38-29(37)26(12-16-2-4-17(5-3-16)19-6-9-24(32)22(30)14-19)34-28(36)21-13-18(8-11-27(21)35)20-7-10-25(33)23(31)15-20/h2-11,13-15,26,35H,12H2,1H3,(H,34,36).
What are the key properties of methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate?
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate has a molecular weight of 556.39 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate is sourced from PubChem (CID 69208822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).