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

C24H29NO3 — CID 44592613

IUPACmethyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H29NO3/c1-4-6-11-18(10-5-2)22(25-23(26)20-12-8-7-9-13-20)19-14-16-21(17-15-19)24(27)28-3/h7-9,11-17,22H,4-6,10H2,1-3H3,(H,25,26)/b18-11+/t22-/m1/s1
InChIKeyORPRWHMHXGVLON-OJHVLRHSSA-N
MW379.50 g/mol
LogP5.47
Rot. Bonds9

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

methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate (PubChem CID 44592613) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate
PubChem CID44592613
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Namemethyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H29NO3/c1-4-6-11-18(10-5-2)22(25-23(26)20-12-8-7-9-13-20)19-14-16-21(17-15-19)24(27)28-3/h7-9,11-17,22H,4-6,10H2,1-3H3,(H,25,26)/b18-11+/t22-/m1/s1
InChIKeyORPRWHMHXGVLON-OJHVLRHSSA-N
XLogP5.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.47
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-benzamido-2-propylhex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate (CID 44592613) is methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NC(=O)c1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate?
The InChIKey is ORPRWHMHXGVLON-OJHVLRHSSA-N. The full InChI is InChI=1S/C24H29NO3/c1-4-6-11-18(10-5-2)22(25-23(26)20-12-8-7-9-13-20)19-14-16-21(17-15-19)24(27)28-3/h7-9,11-17,22H,4-6,10H2,1-3H3,(H,25,26)/b18-11+/t22-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate?
methyl 4-[(E,1R)-1-benzamido-2-propylhex-2-enyl]benzoate has a molecular weight of 379.50 g/mol, XLogP of 5.47, 9 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-benzamido-2-propylhex-2-enyl]benzoate is sourced from PubChem (CID 44592613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).