[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate

C26H24N2O5 — CID 144735092

IUPAC[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate
SMILESC#CC1(COC(=O)c2ccc(-c3ccccc3)cc2)C=CC(N(C)/C=C(/C)C(=O)NC=O)O1
InChIInChI=1S/C26H24N2O5/c1-4-26(15-14-23(33-26)28(3)16-19(2)24(30)27-18-29)17-32-25(31)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h1,5-16,18,23H,17H2,2-3H3,(H,27,29,30)/b19-16-
InChIKeyAMTDLZKGUIDOIV-MNDPQUGUSA-N
MW444.49 g/mol
LogP2.90
Rot. Bonds8

About [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate

[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate (PubChem CID 144735092) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate.

Molecular Properties

Compound Name[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate
PubChem CID144735092
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate
SMILESC#CC1(COC(=O)c2ccc(-c3ccccc3)cc2)C=CC(N(C)/C=C(/C)C(=O)NC=O)O1
InChIInChI=1S/C26H24N2O5/c1-4-26(15-14-23(33-26)28(3)16-19(2)24(30)27-18-29)17-32-25(31)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h1,5-16,18,23H,17H2,2-3H3,(H,27,29,30)/b19-16-
InChIKeyAMTDLZKGUIDOIV-MNDPQUGUSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 169257071
[5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methyl 4-phenylbenzoate
CID 123191528
[(2R,5R)-5-ethynyl-2-(5-methyl-4-methylidene-2-oxopyrimidin-1-yl)-2H-furan-5-yl]methyl benzoate
CID 118081965
[5-[formylcarbamoyl(2-methylprop-1-enyl)amino]oxolan-2-yl]methyl 4-phenylbenzoate
CID 144735087
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[2-(cyclopropylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 30534008
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
methylsulfanyl 4-phenylbenzoate
CID 91284113
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
ethyl 4-[dimethyl(phenyl)silyl]benzoate
CID 86233969
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 2520530
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
CID 134233326

Frequently Asked Questions

What is the IUPAC name of [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate?
The IUPAC name of [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate (CID 144735092) is [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate.
What is the SMILES notation for [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate?
The canonical SMILES for [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate is C#CC1(COC(=O)c2ccc(-c3ccccc3)cc2)C=CC(N(C)/C=C(/C)C(=O)NC=O)O1.
What is the InChIKey of [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate?
The InChIKey is AMTDLZKGUIDOIV-MNDPQUGUSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-4-26(15-14-23(33-26)28(3)16-19(2)24(30)27-18-29)17-32-25(31)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h1,5-16,18,23H,17H2,2-3H3,(H,27,29,30)/b19-16-.
What are the key properties of [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate?
[5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate has a molecular weight of 444.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methyl 4-phenylbenzoate is sourced from PubChem (CID 144735092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).