methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate

C16H15ClO5 — CID 177495399

IUPACmethyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate
SMILESC=C(C(=O)OC)[C@H]1OC(C(=O)OC)=C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-9(15(18)20-2)14-12(8-13(22-14)16(19)21-3)10-4-6-11(17)7-5-10/h4-8,12,14H,1H2,2-3H3/t12-,14-/m1/s1
InChIKeyAEUALRKIPBDKNH-TZMCWYRMSA-N
MW322.74 g/mol
LogP2.61
Rot. Bonds4

About methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate

methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate (PubChem CID 177495399) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate
PubChem CID177495399
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Namemethyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate
SMILESC=C(C(=O)OC)[C@H]1OC(C(=O)OC)=C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-9(15(18)20-2)14-12(8-13(22-14)16(19)21-3)10-4-6-11(17)7-5-10/h4-8,12,14H,1H2,2-3H3/t12-,14-/m1/s1
InChIKeyAEUALRKIPBDKNH-TZMCWYRMSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate?
The IUPAC name of methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate (CID 177495399) is methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate is C=C(C(=O)OC)[C@H]1OC(C(=O)OC)=C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate?
The InChIKey is AEUALRKIPBDKNH-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-9(15(18)20-2)14-12(8-13(22-14)16(19)21-3)10-4-6-11(17)7-5-10/h4-8,12,14H,1H2,2-3H3/t12-,14-/m1/s1.
What are the key properties of methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate?
methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-chlorophenyl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2,3-dihydrofuran-5-carboxylate is sourced from PubChem (CID 177495399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).