(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C23H22O6 — CID 7966052

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCc1ccc2c(COC(=O)/C=C/c3ccc(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C23H22O6/c1-4-15-5-8-18-17(13-23(25)29-20(18)11-15)14-28-22(24)10-7-16-6-9-19(26-2)21(12-16)27-3/h5-13H,4,14H2,1-3H3/b10-7+
InChIKeySGTNIVSDYXXPLT-JXMROGBWSA-N
MW394.42 g/mol
LogP4.13
Rot. Bonds7

About (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 7966052) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID7966052
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCCc1ccc2c(COC(=O)/C=C/c3ccc(OC)c(OC)c3)cc(=O)oc2c1
InChIInChI=1S/C23H22O6/c1-4-15-5-8-18-17(13-23(25)29-20(18)11-15)14-28-22(24)10-7-16-6-9-19(26-2)21(12-16)27-3/h5-13H,4,14H2,1-3H3/b10-7+
InChIKeySGTNIVSDYXXPLT-JXMROGBWSA-N
XLogP4.13
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.13
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-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3365657
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 41279510
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
(7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953183
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate;hydrochloride
CID 45260777

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 7966052) is (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is CCc1ccc2c(COC(=O)/C=C/c3ccc(OC)c(OC)c3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is SGTNIVSDYXXPLT-JXMROGBWSA-N. The full InChI is InChI=1S/C23H22O6/c1-4-15-5-8-18-17(13-23(25)29-20(18)11-15)14-28-22(24)10-7-16-6-9-19(26-2)21(12-16)27-3/h5-13H,4,14H2,1-3H3/b10-7+.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7966052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).