methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate

C21H17ClO4 — CID 102173183

IUPACmethyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@]1(c2ccc(Cl)cc2)C=CC(=O)O1
InChIInChI=1S/C21H17ClO4/c1-14(20(24)25-2)19(15-6-4-3-5-7-15)21(13-12-18(23)26-21)16-8-10-17(22)11-9-16/h3-13,19H,1H2,2H3/t19-,21+/m0/s1
InChIKeyBNROHRRGZMZCLL-PZJWPPBQSA-N
MW368.82 g/mol
LogP4.16
Rot. Bonds5

About methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate

methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate (PubChem CID 102173183) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
PubChem CID102173183
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Namemethyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H](c1ccccc1)[C@]1(c2ccc(Cl)cc2)C=CC(=O)O1
InChIInChI=1S/C21H17ClO4/c1-14(20(24)25-2)19(15-6-4-3-5-7-15)21(13-12-18(23)26-21)16-8-10-17(22)11-9-16/h3-13,19H,1H2,2H3/t19-,21+/m0/s1
InChIKeyBNROHRRGZMZCLL-PZJWPPBQSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzhydrylprop-2-enoate
CID 67016942
methyl 2-[(R)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 53386977
methyl (3S)-4,4,4-trichloro-2-methylidene-3-phenylbutanoate
CID 132597424
methyl 2-[bromo(phenyl)methyl]prop-2-enoate
CID 15812396
methyl 2-[(S)-[(3S)-5-bromo-2-oxo-3-phenyl-1-benzofuran-3-yl]-phenylmethyl]prop-2-enoate
CID 66559829
methyl 2-[(R)-(4-methylphenyl)-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]methyl]prop-2-enoate
CID 53386976
methyl 4-hydroxy-2-methylidene-3-phenylbutanoate
CID 10632091
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57014636

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate (CID 102173183) is methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate is C=C(C(=O)OC)[C@@H](c1ccccc1)[C@]1(c2ccc(Cl)cc2)C=CC(=O)O1.
What is the InChIKey of methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate?
The InChIKey is BNROHRRGZMZCLL-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H17ClO4/c1-14(20(24)25-2)19(15-6-4-3-5-7-15)21(13-12-18(23)26-21)16-8-10-17(22)11-9-16/h3-13,19H,1H2,2H3/t19-,21+/m0/s1.
What are the key properties of methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate?
methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(R)-[(2S)-2-(4-chlorophenyl)-5-oxofuran-2-yl]-phenylmethyl]prop-2-enoate is sourced from PubChem (CID 102173183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).