4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate

C18H18O6 — CID 4238078

IUPAC4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C18H18O6/c1-4-22-15(19)7-8-16(20)23-10-13-9-17(21)24-18-12(3)11(2)5-6-14(13)18/h5-9H,4,10H2,1-3H3
InChIKeyGUKXVYWLGGQRNA-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.57
Rot. Bonds5

About 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate

4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate (PubChem CID 4238078) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
PubChem CID4238078
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12
InChIInChI=1S/C18H18O6/c1-4-22-15(19)7-8-16(20)23-10-13-9-17(21)24-18-12(3)11(2)5-6-14(13)18/h5-9H,4,10H2,1-3H3
InChIKeyGUKXVYWLGGQRNA-UHFFFAOYSA-N
XLogP2.57
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methoxyphenyl)prop-2-enoate
CID 4532274
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(furan-2-yl)prop-2-enoate
CID 6311678
(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-(2,4-dimethoxyphenyl)prop-2-enoate
CID 6273303
(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 4-(diethylamino)benzoate
CID 3880003
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-cyanobenzoate
CID 4017961
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-methylsulfonylbenzoate
CID 7744728
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(2-ethoxyphenoxy)butanoate
CID 7147642
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849531

Frequently Asked Questions

What is the IUPAC name of 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate (CID 4238078) is 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OCc1cc(=O)oc2c(C)c(C)ccc12.
What is the InChIKey of 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate?
The InChIKey is GUKXVYWLGGQRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-4-22-15(19)7-8-16(20)23-10-13-9-17(21)24-18-12(3)11(2)5-6-14(13)18/h5-9H,4,10H2,1-3H3.
What are the key properties of 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate?
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate has a molecular weight of 330.34 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate is sourced from PubChem (CID 4238078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).