methyl 2-(benzhydrylideneamino)hept-4-ynoate

C21H21NO2 — CID 10947131

IUPACmethyl 2-(benzhydrylideneamino)hept-4-ynoate
SMILESCCC#CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H21NO2/c1-3-4-7-16-19(21(23)24-2)22-20(17-12-8-5-9-13-17)18-14-10-6-11-15-18/h5-6,8-15,19H,3,16H2,1-2H3
InChIKeyVUBLWSAFISJJIV-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-(benzhydrylideneamino)hept-4-ynoate

methyl 2-(benzhydrylideneamino)hept-4-ynoate (PubChem CID 10947131) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-(benzhydrylideneamino)hept-4-ynoate.

Molecular Properties

Compound Namemethyl 2-(benzhydrylideneamino)hept-4-ynoate
PubChem CID10947131
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Namemethyl 2-(benzhydrylideneamino)hept-4-ynoate
SMILESCCC#CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H21NO2/c1-3-4-7-16-19(21(23)24-2)22-20(17-12-8-5-9-13-17)18-14-10-6-11-15-18/h5-6,8-15,19H,3,16H2,1-2H3
InChIKeyVUBLWSAFISJJIV-UHFFFAOYSA-N
XLogP3.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
methyl (2S,4S)-2-(benzhydrylideneamino)-4-nitropentanoate
CID 102216090
ethyl 2-(benzhydrylideneamino)-5-[tert-butyl(diphenyl)silyl]pent-4-ynoate
CID 10007553
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate
CID 91606341
2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
CID 123281578
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
CID 161376828
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
2-(benzhydrylideneamino)butanoate
CID 23167400
methyl 2-(benzhydrylideneamino)-3-(1-methylindol-3-yl)propanoate
CID 14730475
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzhydrylideneamino)hept-4-ynoate?
The IUPAC name of methyl 2-(benzhydrylideneamino)hept-4-ynoate (CID 10947131) is methyl 2-(benzhydrylideneamino)hept-4-ynoate.
What is the SMILES notation for methyl 2-(benzhydrylideneamino)hept-4-ynoate?
The canonical SMILES for methyl 2-(benzhydrylideneamino)hept-4-ynoate is CCC#CCC(N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(benzhydrylideneamino)hept-4-ynoate?
The InChIKey is VUBLWSAFISJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-3-4-7-16-19(21(23)24-2)22-20(17-12-8-5-9-13-17)18-14-10-6-11-15-18/h5-6,8-15,19H,3,16H2,1-2H3.
What are the key properties of methyl 2-(benzhydrylideneamino)hept-4-ynoate?
methyl 2-(benzhydrylideneamino)hept-4-ynoate has a molecular weight of 319.40 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzhydrylideneamino)hept-4-ynoate is sourced from PubChem (CID 10947131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).