prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate

C26H25NO3 — CID 101401210

IUPACprop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-3-18-30-26(28)24(19-20-14-16-23(29-2)17-15-20)27-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-17,24H,1,18-19H2,2H3
InChIKeyHBOQUXXCDMEGAL-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.87
Rot. Bonds9

About prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate

prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate (PubChem CID 101401210) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
PubChem CID101401210
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Nameprop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25NO3/c1-3-18-30-26(28)24(19-20-14-16-23(29-2)17-15-20)27-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-17,24H,1,18-19H2,2H3
InChIKeyHBOQUXXCDMEGAL-UHFFFAOYSA-N
XLogP4.87
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
CID 58678419
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
CID 102090882
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate (CID 101401210) is prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate is C=CCOC(=O)C(Cc1ccc(OC)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate?
The InChIKey is HBOQUXXCDMEGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-18-30-26(28)24(19-20-14-16-23(29-2)17-15-20)27-25(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h3-17,24H,1,18-19H2,2H3.
What are the key properties of prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate?
prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(benzhydrylideneamino)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 101401210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).