methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate

C32H27F3N2O6 — CID 87735102

IUPACmethyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCCCO/N=C/c2ccc(-c3ccccc3)cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O6/c1-40-31(39)28-17-16-27(20-29(28)37-30(38)25-12-14-26(15-13-25)43-32(33,34)35)41-18-5-19-42-36-21-22-8-10-24(11-9-22)23-6-3-2-4-7-23/h2-4,6-17,20-21H,5,18-19H2,1H3,(H,37,38)/b36-21+
InChIKeyWMHKICHKTWVCRN-QLQYKETESA-N
MW592.57 g/mol
LogP7.11
Rot. Bonds12

About methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate

methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate (PubChem CID 87735102) has the molecular formula C32H27F3N2O6 and a molecular weight of 592.57 g/mol. Its IUPAC name is methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
PubChem CID87735102
Molecular FormulaC32H27F3N2O6
Molecular Weight592.57 g/mol
Exact Mass592.18
IUPAC Namemethyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCCCO/N=C/c2ccc(-c3ccccc3)cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H27F3N2O6/c1-40-31(39)28-17-16-27(20-29(28)37-30(38)25-12-14-26(15-13-25)43-32(33,34)35)41-18-5-19-42-36-21-22-8-10-24(11-9-22)23-6-3-2-4-7-23/h2-4,6-17,20-21H,5,18-19H2,1H3,(H,37,38)/b36-21+
InChIKeyWMHKICHKTWVCRN-QLQYKETESA-N
XLogP7.11
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate with MolForge

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Related Compounds

4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 72836395
2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 72959512
methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
CID 86597415
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
CID 86597402
2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 11295861
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
2-[(Z)-benzylideneamino]oxy-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7643751
methyl 3,5-bis[3-(4-phenylphenoxy)propoxy]benzoate
CID 15233464
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate (CID 87735102) is methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate is COC(=O)c1ccc(OCCCO/N=C/c2ccc(-c3ccccc3)cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
The InChIKey is WMHKICHKTWVCRN-QLQYKETESA-N. The full InChI is InChI=1S/C32H27F3N2O6/c1-40-31(39)28-17-16-27(20-29(28)37-30(38)25-12-14-26(15-13-25)43-32(33,34)35)41-18-5-19-42-36-21-22-8-10-24(11-9-22)23-6-3-2-4-7-23/h2-4,6-17,20-21H,5,18-19H2,1H3,(H,37,38)/b36-21+.
What are the key properties of methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate?
methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate has a molecular weight of 592.57 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 87735102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).