methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate

C29H31NO2 — CID 59619586

IUPACmethyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate
SMILESCOC(=O)C(C)C1CCC(c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C29H31NO2/c1-21(29(31)32-2)22-13-15-23(16-14-22)24-17-19-27(20-18-24)30-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,17-23H,13-16H2,1-2H3
InChIKeyUVNUXWKNSQRVBB-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.94
Rot. Bonds6

About methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate

methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate (PubChem CID 59619586) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate
PubChem CID59619586
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Namemethyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate
SMILESCOC(=O)C(C)C1CCC(c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C29H31NO2/c1-21(29(31)32-2)22-13-15-23(16-14-22)24-17-19-27(20-18-24)30-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,17-23H,13-16H2,1-2H3
InChIKeyUVNUXWKNSQRVBB-UHFFFAOYSA-N
XLogP6.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate?
The IUPAC name of methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate (CID 59619586) is methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate.
What is the SMILES notation for methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate?
The canonical SMILES for methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate is COC(=O)C(C)C1CCC(c2ccc(N=C(c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate?
The InChIKey is UVNUXWKNSQRVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-21(29(31)32-2)22-13-15-23(16-14-22)24-17-19-27(20-18-24)30-28(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,17-23H,13-16H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate?
methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate has a molecular weight of 425.57 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(benzhydrylideneamino)phenyl]cyclohexyl]propanoate is sourced from PubChem (CID 59619586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).