[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate

C28H26O5 — CID 3520753

IUPAC[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate
SMILESCCc1ccc2oc(-c3ccco3)c(OC(=O)C=Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C28H26O5/c1-5-18-10-14-22-21(17-18)25(30)27(26(32-22)23-7-6-16-31-23)33-24(29)15-11-19-8-12-20(13-9-19)28(2,3)4/h6-17H,5H2,1-4H3
InChIKeyMNOAYRCPUBHANR-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.53
Rot. Bonds5

About [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate

[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate (PubChem CID 3520753) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate
PubChem CID3520753
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate
SMILESCCc1ccc2oc(-c3ccco3)c(OC(=O)C=Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1
InChIInChI=1S/C28H26O5/c1-5-18-10-14-22-21(17-18)25(30)27(26(32-22)23-7-6-16-31-23)33-24(29)15-11-19-8-12-20(13-9-19)28(2,3)4/h6-17H,5H2,1-4H3
InChIKeyMNOAYRCPUBHANR-UHFFFAOYSA-N
XLogP6.53
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 3520749
[2-(furan-2-yl)-6-methyl-4-oxochromen-3-yl] 3-(3-nitrophenyl)prop-2-enoate
CID 3505462
[2-(4-tert-butylphenyl)-7-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4088706
[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl] 2-(4-methoxyphenyl)acetate
CID 7747145
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] acetate
CID 7742841
[2-(2-chlorophenyl)-6-methyl-4-oxochromen-3-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4123626
methyl 5-[[6-chloro-2-(furan-2-yl)-4-oxochromen-3-yl]oxymethyl]furan-2-carboxylate
CID 21000699
6-chloro-2-(furan-2-yl)-3-(2-oxopropoxy)chromen-4-one
CID 7747177
ethyl 5-[3-(furan-2-yl)prop-2-enoyloxy]-2-methyl-1-benzofuran-3-carboxylate
CID 5000836
6-chloro-2-(furan-2-yl)-3-prop-2-enoxychromen-4-one
CID 101197027
ethyl 2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxyacetate
CID 7742889
6-chloro-2-(furan-2-yl)-3-[(E)-3-phenylprop-2-enoxy]chromen-4-one
CID 101197029

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate?
The IUPAC name of [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate (CID 3520753) is [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate.
What is the SMILES notation for [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate?
The canonical SMILES for [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate is CCc1ccc2oc(-c3ccco3)c(OC(=O)C=Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1.
What is the InChIKey of [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate?
The InChIKey is MNOAYRCPUBHANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O5/c1-5-18-10-14-22-21(17-18)25(30)27(26(32-22)23-7-6-16-31-23)33-24(29)15-11-19-8-12-20(13-9-19)28(2,3)4/h6-17H,5H2,1-4H3.
What are the key properties of [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate?
[6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate has a molecular weight of 442.51 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-2-(furan-2-yl)-4-oxochromen-3-yl] 3-(4-tert-butylphenyl)prop-2-enoate is sourced from PubChem (CID 3520753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).