(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate

C19H16O5 — CID 6311678

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc2c(COC(=O)/C=C/c3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C19H16O5/c1-12-5-7-16-14(10-18(21)24-19(16)13(12)2)11-23-17(20)8-6-15-4-3-9-22-15/h3-10H,11H2,1-2H3/b8-6+
InChIKeyXUTSCNHARGDNAR-SOFGYWHQSA-N
MW324.33 g/mol
LogP3.76
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 6311678) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID6311678
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
SMILESCc1ccc2c(COC(=O)/C=C/c3ccco3)cc(=O)oc2c1C
InChIInChI=1S/C19H16O5/c1-12-5-7-16-14(10-18(21)24-19(16)13(12)2)11-23-17(20)8-6-15-4-3-9-22-15/h3-10H,11H2,1-2H3/b8-6+
InChIKeyXUTSCNHARGDNAR-SOFGYWHQSA-N
XLogP3.76
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 40584912
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 6273303
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868653
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(furan-2-carbonylamino)benzoate
CID 7841115
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 4653160
4-[[bis(furan-2-ylmethyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 8841538
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate (CID 6311678) is (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate is Cc1ccc2c(COC(=O)/C=C/c3ccco3)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is XUTSCNHARGDNAR-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H16O5/c1-12-5-7-16-14(10-18(21)24-19(16)13(12)2)11-23-17(20)8-6-15-4-3-9-22-15/h3-10H,11H2,1-2H3/b8-6+.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 324.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 6311678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).