methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate

C30H33NO3 — CID 44592688

IUPACmethyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H33NO3/c1-4-6-11-24(10-5-2)28(25-16-20-27(21-17-25)30(33)34-3)31-29(32)26-18-14-23(15-19-26)22-12-8-7-9-13-22/h7-9,11-21,28H,4-6,10H2,1-3H3,(H,31,32)/b24-11+/t28-/m1/s1
InChIKeyZURGESIRJBXCFN-MJMFVBGUSA-N
MW455.60 g/mol
LogP7.14
Rot. Bonds10

About methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate

methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate (PubChem CID 44592688) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
PubChem CID44592688
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Namemethyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H33NO3/c1-4-6-11-24(10-5-2)28(25-16-20-27(21-17-25)30(33)34-3)31-29(32)26-18-14-23(15-19-26)22-12-8-7-9-13-22/h7-9,11-21,28H,4-6,10H2,1-3H3,(H,31,32)/b24-11+/t28-/m1/s1
InChIKeyZURGESIRJBXCFN-MJMFVBGUSA-N
XLogP7.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate (CID 44592688) is methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The InChIKey is ZURGESIRJBXCFN-MJMFVBGUSA-N. The full InChI is InChI=1S/C30H33NO3/c1-4-6-11-24(10-5-2)28(25-16-20-27(21-17-25)30(33)34-3)31-29(32)26-18-14-23(15-19-26)22-12-8-7-9-13-22/h7-9,11-21,28H,4-6,10H2,1-3H3,(H,31,32)/b24-11+/t28-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate has a molecular weight of 455.60 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,1R)-1-[(4-phenylbenzoyl)amino]-2-propylhex-2-enyl]benzoate is sourced from PubChem (CID 44592688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).