methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate

C17H16O6 — CID 11358979

IUPACmethyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate
SMILESC=C(CC1(c2ccccc2)C=C(C(=O)OC)C(=O)O1)C(=O)OC
InChIInChI=1S/C17H16O6/c1-11(14(18)21-2)9-17(12-7-5-4-6-8-12)10-13(15(19)22-3)16(20)23-17/h4-8,10H,1,9H2,2-3H3
InChIKeyGXIDWNQKSVGCHQ-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.66
Rot. Bonds5

About methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate

methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate (PubChem CID 11358979) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate
PubChem CID11358979
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Namemethyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate
SMILESC=C(CC1(c2ccccc2)C=C(C(=O)OC)C(=O)O1)C(=O)OC
InChIInChI=1S/C17H16O6/c1-11(14(18)21-2)9-17(12-7-5-4-6-8-12)10-13(15(19)22-3)16(20)23-17/h4-8,10H,1,9H2,2-3H3
InChIKeyGXIDWNQKSVGCHQ-UHFFFAOYSA-N
XLogP1.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate
CID 59137765
methyl 2-benzylprop-2-enoate
CID 575761
2-methoxycarbonylprop-2-enyl(triphenyl)phosphanium
CID 58085087
2-(chloromethyl)prop-2-enoic acid;methyl 2-benzylprop-2-enoate
CID 175543990
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
dimethyl 4-methoxy-5-oxo-2-phenylfuran-2,3-dicarboxylate
CID 10662400
methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate
CID 101351844
dimethyl 2-methylidenebutanedioate;styrene
CID 22357357
methyl 2-[(N-acetylanilino)methyl]prop-2-enoate
CID 122402502
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
methyl 2-methylidene-4-oxohex-5-enoate;styrene
CID 69428971
methyl 2-benzylprop-2-enoate;methyl 3,3-dimethyl-2-methylidenebutanoate
CID 174801501

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate?
The IUPAC name of methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate (CID 11358979) is methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate?
The canonical SMILES for methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate is C=C(CC1(c2ccccc2)C=C(C(=O)OC)C(=O)O1)C(=O)OC.
What is the InChIKey of methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate?
The InChIKey is GXIDWNQKSVGCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-11(14(18)21-2)9-17(12-7-5-4-6-8-12)10-13(15(19)22-3)16(20)23-17/h4-8,10H,1,9H2,2-3H3.
What are the key properties of methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate?
methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methoxycarbonylprop-2-enyl)-2-oxo-5-phenylfuran-3-carboxylate is sourced from PubChem (CID 11358979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).