methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate

C26H25NO2 — CID 153319391

IUPACmethyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate
SMILESCOC(=O)CCc1cccc(N=C(c2ccccc2)c2ccccc2)c1C1CC1
InChIInChI=1S/C26H25NO2/c1-29-24(28)18-17-19-13-8-14-23(25(19)20-15-16-20)27-26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20H,15-18H2,1H3
InChIKeySJQRDKWFRGZZCM-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.84
Rot. Bonds7

About methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate

methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate (PubChem CID 153319391) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate
PubChem CID153319391
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namemethyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate
SMILESCOC(=O)CCc1cccc(N=C(c2ccccc2)c2ccccc2)c1C1CC1
InChIInChI=1S/C26H25NO2/c1-29-24(28)18-17-19-13-8-14-23(25(19)20-15-16-20)27-26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20H,15-18H2,1H3
InChIKeySJQRDKWFRGZZCM-UHFFFAOYSA-N
XLogP5.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.84
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

methyl 3-(2-cyclopropyl-4-fluoro-3-methoxyphenyl)propanoate
CID 140666165
methyl 3-(3-hydroxy-1,3-dihydro-2-benzofuran-4-yl)propanoate
CID 170986401
4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
CID 18944108
methyl 3-[2-(chloromethyl)phenyl]propanoate
CID 70171313
methyl 3-(3-bromo-2-hydroxyphenyl)propanoate
CID 150268670
methyl 3-[2-(methylamino)phenyl]propanoate
CID 54226185
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
ethane;methyl 3-(3-ethyl-2-methylphenyl)propanoate
CID 144828792
methyl 2-chloro-3-(3-methoxy-3-oxopropyl)benzoate
CID 134648997
(1S,2R,4S)-3-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67743532
benzamide;methyl 3-phenylpropanoate
CID 154677392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate?
The IUPAC name of methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate (CID 153319391) is methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate?
The canonical SMILES for methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate is COC(=O)CCc1cccc(N=C(c2ccccc2)c2ccccc2)c1C1CC1.
What is the InChIKey of methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate?
The InChIKey is SJQRDKWFRGZZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-29-24(28)18-17-19-13-8-14-23(25(19)20-15-16-20)27-26(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,20H,15-18H2,1H3.
What are the key properties of methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate?
methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate has a molecular weight of 383.49 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzhydrylideneamino)-2-cyclopropylphenyl]propanoate is sourced from PubChem (CID 153319391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).