methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate

C37H38N2O5 — CID 86597415

IUPACmethyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCCCO/N=C\c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H38N2O5/c1-37(2,3)31-18-13-28(14-19-31)26-38-44-24-8-23-43-32-20-21-33(36(41)42-4)34(25-32)39-35(40)22-15-27-11-16-30(17-12-27)29-9-6-5-7-10-29/h5-7,9-22,25-26H,8,23-24H2,1-4H3,(H,39,40)/b22-15+,38-26-
InChIKeyPUHDRKNQZDBHQY-OOBIGBIISA-N
MW590.72 g/mol
LogP7.91
Rot. Bonds12

About methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate

methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 86597415) has the molecular formula C37H38N2O5 and a molecular weight of 590.72 g/mol. Its IUPAC name is methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
PubChem CID86597415
Molecular FormulaC37H38N2O5
Molecular Weight590.72 g/mol
Exact Mass590.28
IUPAC Namemethyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(OCCCO/N=C\c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H38N2O5/c1-37(2,3)31-18-13-28(14-19-31)26-38-44-24-8-23-43-32-20-21-33(36(41)42-4)34(25-32)39-35(40)22-15-27-11-16-30(17-12-27)29-9-6-5-7-10-29/h5-7,9-22,25-26H,8,23-24H2,1-4H3,(H,39,40)/b22-15+,38-26-
InChIKeyPUHDRKNQZDBHQY-OOBIGBIISA-N
XLogP7.91
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[3-[(E)-(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 87735102
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzoate
CID 86597402
4-[3-[(4-phenylphenyl)methylideneamino]oxypropoxy]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 72836395
2-[[2-(trifluoromethyl)benzoyl]amino]-4-[3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 11295861
2-[[4-(trifluoromethoxy)benzoyl]amino]-4-[3-[[4-(trifluoromethyl)phenyl]methylideneamino]oxypropoxy]benzoic acid
CID 72959512
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
CID 86597392
4-(4-tert-butylphenoxy)-N-(2-phenylphenyl)butanamide
CID 7929940
3-(4-tert-butylphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 3637255
methyl 2-bromo-4-[[(4-tert-butylphenyl)methylideneamino]oxymethyl]benzoate
CID 76540589
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
(E)-N-(2-benzoylphenyl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 99998171

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate (CID 86597415) is methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(OCCCO/N=C\c2ccc(C(C)(C)C)cc2)cc1NC(=O)/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is PUHDRKNQZDBHQY-OOBIGBIISA-N. The full InChI is InChI=1S/C37H38N2O5/c1-37(2,3)31-18-13-28(14-19-31)26-38-44-24-8-23-43-32-20-21-33(36(41)42-4)34(25-32)39-35(40)22-15-27-11-16-30(17-12-27)29-9-6-5-7-10-29/h5-7,9-22,25-26H,8,23-24H2,1-4H3,(H,39,40)/b22-15+,38-26-.
What are the key properties of methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate?
methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 590.72 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(Z)-(4-tert-butylphenyl)methylideneamino]oxypropoxy]-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 86597415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).