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

C23H22O6 — CID 3365657

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC
InChIInChI=1S/C23H22O6/c1-14-5-8-18-17(12-22(25)29-23(18)15(14)2)13-28-21(24)10-7-16-6-9-19(26-3)20(11-16)27-4/h5-12H,13H2,1-4H3
InChIKeyQXALTUPASLEIEU-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.18
Rot. Bonds6

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

(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 3365657) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID3365657
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC
InChIInChI=1S/C23H22O6/c1-14-5-8-18-17(12-22(25)29-23(18)15(14)2)13-28-21(24)10-7-16-6-9-19(26-3)20(11-16)27-4/h5-12H,13H2,1-4H3
InChIKeyQXALTUPASLEIEU-UHFFFAOYSA-N
XLogP4.18
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.18
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 3-(3,4-dichlorophenyl)prop-2-enoate
CID 4665231
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 6273303
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(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 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 40584912
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
2-[2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]ethoxy]ethyl (E)-3-(2,5,9-trimethyl-7-oxofuro[3,2-g]chromen-3-yl)prop-2-enoate
CID 53319424
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279511
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766313

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 3365657) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is QXALTUPASLEIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O6/c1-14-5-8-18-17(12-22(25)29-23(18)15(14)2)13-28-21(24)10-7-16-6-9-19(26-3)20(11-16)27-4/h5-12H,13H2,1-4H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3365657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).