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

C26H31NO5 — CID 44592727

IUPACmethyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H31NO5/c1-5-7-9-18(8-6-2)23(19-10-14-21(15-11-19)25(29)31-3)27-24(28)20-12-16-22(17-13-20)26(30)32-4/h9-17,23H,5-8H2,1-4H3,(H,27,28)/b18-9+/t23-/m1/s1
InChIKeyNKJNKSSHBFOMDJ-VULPMGHGSA-N
MW437.54 g/mol
LogP5.26
Rot. Bonds10

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

methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate (PubChem CID 44592727) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
PubChem CID44592727
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Namemethyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H31NO5/c1-5-7-9-18(8-6-2)23(19-10-14-21(15-11-19)25(29)31-3)27-24(28)20-12-16-22(17-13-20)26(30)32-4/h9-17,23H,5-8H2,1-4H3,(H,27,28)/b18-9+/t23-/m1/s1
InChIKeyNKJNKSSHBFOMDJ-VULPMGHGSA-N
XLogP5.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate (CID 44592727) is methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate is CCC/C=C(\CCC)[C@@H](NC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The InChIKey is NKJNKSSHBFOMDJ-VULPMGHGSA-N. The full InChI is InChI=1S/C26H31NO5/c1-5-7-9-18(8-6-2)23(19-10-14-21(15-11-19)25(29)31-3)27-24(28)20-12-16-22(17-13-20)26(30)32-4/h9-17,23H,5-8H2,1-4H3,(H,27,28)/b18-9+/t23-/m1/s1.
What are the key properties of methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,1R)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate is sourced from PubChem (CID 44592727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).