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

C23H22O7 — CID 8604480

IUPAC(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCCc1cc2c(COC(=O)/C=C/c3ccc(OC)cc3OC)cc(=O)oc2cc1O
InChIInChI=1S/C23H22O7/c1-4-14-9-18-16(10-23(26)30-21(18)12-19(14)24)13-29-22(25)8-6-15-5-7-17(27-2)11-20(15)28-3/h5-12,24H,4,13H2,1-3H3/b8-6+
InChIKeyRVKXLMSGRKOKPT-SOFGYWHQSA-N
MW410.42 g/mol
LogP3.83
Rot. Bonds7

About (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8604480) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8604480
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCCc1cc2c(COC(=O)/C=C/c3ccc(OC)cc3OC)cc(=O)oc2cc1O
InChIInChI=1S/C23H22O7/c1-4-14-9-18-16(10-23(26)30-21(18)12-19(14)24)13-29-22(25)8-6-15-5-7-17(27-2)11-20(15)28-3/h5-12,24H,4,13H2,1-3H3/b8-6+
InChIKeyRVKXLMSGRKOKPT-SOFGYWHQSA-N
XLogP3.83
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663877
(7,8-dimethyl-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 6273303
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011779
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16617816
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3,5-dimethoxybenzoate
CID 8528731
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 25435161
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604525
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(6,7-dimethoxy-2-oxochromen-4-yl)methyl (E)-3-(6-methoxy-3-pyridinyl)prop-2-enoate
CID 10408493

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8604480) is (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is CCc1cc2c(COC(=O)/C=C/c3ccc(OC)cc3OC)cc(=O)oc2cc1O.
What is the InChIKey of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is RVKXLMSGRKOKPT-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H22O7/c1-4-14-9-18-16(10-23(26)30-21(18)12-19(14)24)13-29-22(25)8-6-15-5-7-17(27-2)11-20(15)28-3/h5-12,24H,4,13H2,1-3H3/b8-6+.
What are the key properties of (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 410.42 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).