(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

C25H24O7 — CID 87235002

IUPAC(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCCOc1cc(OCC)c2cc(C(=O)CC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc2c1
InChIInChI=1S/C25H24O7/c1-4-30-19-13-23(31-5-2)21-15-20(25(28)32-24(21)14-19)22(27)12-17(26)9-6-16-7-10-18(29-3)11-8-16/h6-11,13-15H,4-5,12H2,1-3H3/b9-6+
InChIKeyMCNOFFIMMLEYCX-RMKNXTFCSA-N
MW436.46 g/mol
LogP4.45
Rot. Bonds10

About (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione

(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 87235002) has the molecular formula C25H24O7 and a molecular weight of 436.46 g/mol. Its IUPAC name is (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID87235002
Molecular FormulaC25H24O7
Molecular Weight436.46 g/mol
Exact Mass436.15
IUPAC Name(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCCOc1cc(OCC)c2cc(C(=O)CC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc2c1
InChIInChI=1S/C25H24O7/c1-4-30-19-13-23(31-5-2)21-15-20(25(28)32-24(21)14-19)22(27)12-17(26)9-6-16-7-10-18(29-3)11-8-16/h6-11,13-15H,4-5,12H2,1-3H3/b9-6+
InChIKeyMCNOFFIMMLEYCX-RMKNXTFCSA-N
XLogP4.45
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(8-ethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 12002128
5,7-dimethoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 73004920
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-7-methoxychromen-2-one
CID 46369190
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
5-methoxy-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-2-oxochromene-3-carboxamide
CID 87235008
(Z)-1-(5-methoxy-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67008250
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252
5-methoxy-3-[4-(4-methoxyphenyl)-2-oxobut-3-enyl]sulfonylchromen-2-one
CID 91398577
[3-(2-methylpropylcarbamoyl)-2-oxochromen-7-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 19186393
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931
N-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 680257
(E)-1-(7-iodo-2-oxothiochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione
CID 67007884

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione (CID 87235002) is (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is CCOc1cc(OCC)c2cc(C(=O)CC(=O)/C=C/c3ccc(OC)cc3)c(=O)oc2c1.
What is the InChIKey of (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is MCNOFFIMMLEYCX-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H24O7/c1-4-30-19-13-23(31-5-2)21-15-20(25(28)32-24(21)14-19)22(27)12-17(26)9-6-16-7-10-18(29-3)11-8-16/h6-11,13-15H,4-5,12H2,1-3H3/b9-6+.
What are the key properties of (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione?
(E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 436.46 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,7-diethoxy-2-oxochromen-3-yl)-5-(4-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 87235002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).