methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate

C17H20O4 — CID 135015287

IUPACmethyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1COC/C1=C\c1ccc(OC)cc1
InChIInChI=1S/C17H20O4/c1-19-16-8-6-13(7-9-16)10-15-12-21-11-14(15)4-3-5-17(18)20-2/h3,5-10,14H,4,11-12H2,1-2H3/b5-3+,15-10+/t14-/m0/s1
InChIKeyPSSQETLGPDHXDA-ONUVDAJJSA-N
MW288.34 g/mol
LogP2.84
Rot. Bonds5

About methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate

methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate (PubChem CID 135015287) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate
PubChem CID135015287
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Namemethyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@H]1COC/C1=C\c1ccc(OC)cc1
InChIInChI=1S/C17H20O4/c1-19-16-8-6-13(7-9-16)10-15-12-21-11-14(15)4-3-5-17(18)20-2/h3,5-10,14H,4,11-12H2,1-2H3/b5-3+,15-10+/t14-/m0/s1
InChIKeyPSSQETLGPDHXDA-ONUVDAJJSA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate with MolForge

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
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CID 135027244
methyl (E,5R)-5-hydroxy-6-(4-methoxyphenoxy)hex-2-enoate
CID 134916379
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
methyl (E)-4-[(2S,4R)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]but-2-enoate
CID 11393976
[6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-methoxyphenyl)prop-2-enoate
CID 76745950
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
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methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
CID 11003283
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopropyl]methyl methanesulfonate
CID 24775596
CID 158937132
CID 158937132
methyl (E)-3-[4-(3-bromopropoxy)phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate (CID 135015287) is methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate is COC(=O)/C=C/C[C@H]1COC/C1=C\c1ccc(OC)cc1.
What is the InChIKey of methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate?
The InChIKey is PSSQETLGPDHXDA-ONUVDAJJSA-N. The full InChI is InChI=1S/C17H20O4/c1-19-16-8-6-13(7-9-16)10-15-12-21-11-14(15)4-3-5-17(18)20-2/h3,5-10,14H,4,11-12H2,1-2H3/b5-3+,15-10+/t14-/m0/s1.
What are the key properties of methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate?
methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate has a molecular weight of 288.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3R,4Z)-4-[(4-methoxyphenyl)methylidene]oxolan-3-yl]but-2-enoate is sourced from PubChem (CID 135015287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).