methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate

C31H29NO2 — CID 58678419

IUPACmethyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
SMILESCCc1ccc(-c2ccc(C[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OC)cc2)cc1
InChIInChI=1S/C31H29NO2/c1-3-23-14-18-25(19-15-23)26-20-16-24(17-21-26)22-29(31(33)34-2)32-30(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,29H,3,22H2,1-2H3/t29-/m0/s1
InChIKeyAAJSVOLYHPOOSB-LJAQVGFWSA-N
MW447.58 g/mol
LogP6.54
Rot. Bonds8

About methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate

methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate (PubChem CID 58678419) has the molecular formula C31H29NO2 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
PubChem CID58678419
Molecular FormulaC31H29NO2
Molecular Weight447.58 g/mol
Exact Mass447.22
IUPAC Namemethyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate
SMILESCCc1ccc(-c2ccc(C[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OC)cc2)cc1
InChIInChI=1S/C31H29NO2/c1-3-23-14-18-25(19-15-23)26-20-16-24(17-21-26)22-29(31(33)34-2)32-30(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,29H,3,22H2,1-2H3/t29-/m0/s1
InChIKeyAAJSVOLYHPOOSB-LJAQVGFWSA-N
XLogP6.54
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(benzhydrylideneamino)-3-[4-(5-formylthiophen-3-yl)phenyl]propanoate
CID 102090882
methyl 2-(benzhydrylideneamino)-3-(2-chlorophenyl)propanoate
CID 10091032
methyl 2-(benzhydrylideneamino)hept-4-ynoate
CID 10947131
ethyl 2-(benzhydrylideneamino)-3-(3,4-dimethylphenyl)propanoate
CID 22507372
ethyl 2-(benzhydrylideneamino)-3-(4-nitrophenyl)propanoate
CID 11101480
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate
CID 91606341
methyl (2S)-2-(benzhydrylideneamino)-3-[2-[2-(bromomethyl)phenyl]phenyl]propanoate;phosphane
CID 161376828
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
(2R)-3-(4-ethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100530411

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate (CID 58678419) is methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate is CCc1ccc(-c2ccc(C[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate?
The InChIKey is AAJSVOLYHPOOSB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO2/c1-3-23-14-18-25(19-15-23)26-20-16-24(17-21-26)22-29(31(33)34-2)32-30(27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-21,29H,3,22H2,1-2H3/t29-/m0/s1.
What are the key properties of methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate?
methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate has a molecular weight of 447.58 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzhydrylideneamino)-3-[4-(4-ethylphenyl)phenyl]propanoate is sourced from PubChem (CID 58678419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).