(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

C23H20O6 — CID 12002128

IUPAC(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCCOc1cccc2cc(C(=O)CC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc12
InChIInChI=1S/C23H20O6/c1-3-28-21-6-4-5-16-13-19(23(26)29-22(16)21)20(25)14-17(24)10-7-15-8-11-18(27-2)12-9-15/h4-13H,3,14H2,1-2H3/b10-7+
InChIKeyJNOVLVOQFFUJNO-JXMROGBWSA-N
MW392.41 g/mol
LogP4.06
Rot. Bonds8

About (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 12002128) has the molecular formula C23H20O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID12002128
Molecular FormulaC23H20O6
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCCOc1cccc2cc(C(=O)CC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc12
InChIInChI=1S/C23H20O6/c1-3-28-21-6-4-5-16-13-19(23(26)29-22(16)21)20(25)14-17(24)10-7-15-8-11-18(27-2)12-9-15/h4-13H,3,14H2,1-2H3/b10-7+
InChIKeyJNOVLVOQFFUJNO-JXMROGBWSA-N
XLogP4.06
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 87235002
8-ethoxy-N'-(2-hydroxy-5-methoxybenzoyl)-2-oxochromene-3-carbohydrazide
CID 146000873
3-acetyl-8-ethoxychromen-2-one
CID 3266617
ethyl 8-ethoxy-2-oxochromene-3-carboxylate
CID 4084032
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
8-ethoxy-2-imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 19573973
8-ethoxy-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 25252554
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(E)-1-(6-chloro-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12000760
8-ethoxy-N-(2-fluorophenyl)-2-oxochromene-3-carboxamide
CID 6460214

Frequently Asked Questions

What is the IUPAC name of (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (CID 12002128) is (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is CCOc1cccc2cc(C(=O)CC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc12.
What is the InChIKey of (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is JNOVLVOQFFUJNO-JXMROGBWSA-N. The full InChI is InChI=1S/C23H20O6/c1-3-28-21-6-4-5-16-13-19(23(26)29-22(16)21)20(25)14-17(24)10-7-15-8-11-18(27-2)12-9-15/h4-13H,3,14H2,1-2H3/b10-7+.
What are the key properties of (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
(E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 392.41 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 12002128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).