methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate

C17H14Cl2O5 — CID 7995690

IUPACmethyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)oc1C
InChIInChI=1S/C17H14Cl2O5/c1-10-13(17(21)22-2)8-12(24-10)9-23-16(20)6-4-11-3-5-14(18)15(19)7-11/h3-8H,9H2,1-2H3/b6-4+
InChIKeyHTPMJERTBBKOEC-GQCTYLIASA-N
MW369.20 g/mol
LogP4.44
Rot. Bonds5

About methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 7995690) has the molecular formula C17H14Cl2O5 and a molecular weight of 369.20 g/mol. Its IUPAC name is methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID7995690
Molecular FormulaC17H14Cl2O5
Molecular Weight369.20 g/mol
Exact Mass368.02
IUPAC Namemethyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)oc1C
InChIInChI=1S/C17H14Cl2O5/c1-10-13(17(21)22-2)8-12(24-10)9-23-16(20)6-4-11-3-5-14(18)15(19)7-11/h3-8H,9H2,1-2H3/b6-4+
InChIKeyHTPMJERTBBKOEC-GQCTYLIASA-N
XLogP4.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 54.44
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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Related Compounds

methyl 2-methyl-5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]oxymethyl]furan-3-carboxylate
CID 7967729
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 5-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7813414
(3,4,5-trimethoxyphenyl)methyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 9095561
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
methyl 4-(3-aminoprop-1-enyl)-2-chlorobenzoate
CID 169464022
methyl 5-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]furan-2-carboxylate
CID 8661183
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 5-methylpyrazine-2-carboxylate
CID 18777229

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate (CID 7995690) is methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)oc1C.
What is the InChIKey of methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is HTPMJERTBBKOEC-GQCTYLIASA-N. The full InChI is InChI=1S/C17H14Cl2O5/c1-10-13(17(21)22-2)8-12(24-10)9-23-16(20)6-4-11-3-5-14(18)15(19)7-11/h3-8H,9H2,1-2H3/b6-4+.
What are the key properties of methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 369.20 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 7995690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).