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

C26H31NO5 — CID 5771796

IUPACmethyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)/C(C1=CC=C(C=C1)C(=O)OC)NC(=O)C2=CC=C(C=C2)C(=O)OC
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+
InChIKeyNKJNKSSHBFOMDJ-GIJQJNRQSA-N
MW437.50 g/mol
LogP6.00
Rot. Bonds12

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

methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate (PubChem CID 5771796) has the molecular formula C26H31NO5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
PubChem CID5771796
Molecular FormulaC26H31NO5
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Namemethyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate
SMILESCCC/C=C(\CCC)/C(C1=CC=C(C=C1)C(=O)OC)NC(=O)C2=CC=C(C=C2)C(=O)OC
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+
InChIKeyNKJNKSSHBFOMDJ-GIJQJNRQSA-N
XLogP6.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity643

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate with MolForge

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Related Compounds

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CID 531438
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CID 145865297
Bradykinin B1 receptor antagonist 1
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3,3''-Difluoro-4''-({[1-(3,3,3-trifluoro-propionylamino)-cyclopropanecarbonyl]-amino}-methyl)-biphenyl-2-carboxylic acid methyl ester
CID 44418930
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Brl 26830A
CID 6438331
N-isopropylterephthalamic acid
CID 69903
4-((((Benzyloxy)carbonyl)amino)methyl)benzoic acid
CID 1479997
Benzoic acid, 4-[(octadecylamino)carbonyl]-, methyl ester
CID 81781
(2S,3S)-3-{4-[4-(ethoxycarbonyl)phenyl]phenyl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895833
methyl 2-[4-[(1R)-1-[[1-[(2,2-difluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]-3-fluorophenyl]-6-fluorobenzoate
CID 10173772

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate (CID 5771796) is methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate is CCC/C=C(\CCC)/C(C1=CC=C(C=C1)C(=O)OC)NC(=O)C2=CC=C(C=C2)C(=O)OC.
What is the InChIKey of methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
The InChIKey is NKJNKSSHBFOMDJ-GIJQJNRQSA-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+.
What are the key properties of methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate?
methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate has a molecular weight of 437.50 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-[(4-methoxycarbonylbenzoyl)amino]-2-propylhex-2-enyl]benzoate is sourced from PubChem (CID 5771796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).