ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate

C22H20O6 — CID 102440774

IUPACethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(-c2ccc(OC)cc2)oc2cc(OC)ccc2c1=O
InChIInChI=1S/C22H20O6/c1-4-27-20(23)12-11-18-21(24)17-10-9-16(26-3)13-19(17)28-22(18)14-5-7-15(25-2)8-6-14/h5-13H,4H2,1-3H3/b12-11+
InChIKeyCWXIGEAGMWDOFT-VAWYXSNFSA-N
MW380.40 g/mol
LogP4.05
Rot. Bonds6

About ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate

ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate (PubChem CID 102440774) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate
PubChem CID102440774
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Nameethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(-c2ccc(OC)cc2)oc2cc(OC)ccc2c1=O
InChIInChI=1S/C22H20O6/c1-4-27-20(23)12-11-18-21(24)17-10-9-16(26-3)13-19(17)28-22(18)14-5-7-15(25-2)8-6-14/h5-13H,4H2,1-3H3/b12-11+
InChIKeyCWXIGEAGMWDOFT-VAWYXSNFSA-N
XLogP4.05
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-(4-methoxyphenyl)-4-oxochromene-3-carbonitrile
CID 71378369
7-hydroxy-2-(4-methoxyphenyl)-3-methylchromen-4-one
CID 139992853
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
ethyl (E)-3-(7-methoxy-2-methylquinolin-4-yl)prop-2-enoate
CID 82580013
ethyl (E)-3-(2,6,7-trimethoxyphenanthren-9-yl)prop-2-enoate
CID 71534224
[4-(7-methoxy-3-methyl-4-oxochromen-2-yl)phenyl] 3,5-diaminobenzoate
CID 139992676
3-(4-bromobutoxy)-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
CID 171061266
ethyl 2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]propanoate
CID 57338478
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl (E)-3-(7-methoxyisoquinolin-1-yl)prop-2-enoate
CID 82579903

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate (CID 102440774) is ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(-c2ccc(OC)cc2)oc2cc(OC)ccc2c1=O.
What is the InChIKey of ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate?
The InChIKey is CWXIGEAGMWDOFT-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20O6/c1-4-27-20(23)12-11-18-21(24)17-10-9-16(26-3)13-19(17)28-22(18)14-5-7-15(25-2)8-6-14/h5-13H,4H2,1-3H3/b12-11+.
What are the key properties of ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate?
ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate has a molecular weight of 380.40 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[7-methoxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]prop-2-enoate is sourced from PubChem (CID 102440774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).