methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate

C32H26O8 — CID 59137765

IUPACmethyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate
SMILESC=C(CC1(c2ccccc2)C(=O)Oc2cc3c(cc21)C(CC(=C)C(=O)OC)(c1ccccc1)C(=O)O3)C(=O)OC
InChIInChI=1S/C32H26O8/c1-19(27(33)37-3)17-31(21-11-7-5-8-12-21)23-15-24-26(16-25(23)39-29(31)35)40-30(36)32(24,18-20(2)28(34)38-4)22-13-9-6-10-14-22/h5-16H,1-2,17-18H2,3-4H3
InChIKeySKLRZOSTVJLFOQ-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.34
Rot. Bonds8

About methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate

methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate (PubChem CID 59137765) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate
PubChem CID59137765
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Namemethyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate
SMILESC=C(CC1(c2ccccc2)C(=O)Oc2cc3c(cc21)C(CC(=C)C(=O)OC)(c1ccccc1)C(=O)O3)C(=O)OC
InChIInChI=1S/C32H26O8/c1-19(27(33)37-3)17-31(21-11-7-5-8-12-21)23-15-24-26(16-25(23)39-29(31)35)40-30(36)32(24,18-20(2)28(34)38-4)22-13-9-6-10-14-22/h5-16H,1-2,17-18H2,3-4H3
InChIKeySKLRZOSTVJLFOQ-UHFFFAOYSA-N
XLogP4.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate (CID 59137765) is methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate is C=C(CC1(c2ccccc2)C(=O)Oc2cc3c(cc21)C(CC(=C)C(=O)OC)(c1ccccc1)C(=O)O3)C(=O)OC.
What is the InChIKey of methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate?
The InChIKey is SKLRZOSTVJLFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-19(27(33)37-3)17-31(21-11-7-5-8-12-21)23-15-24-26(16-25(23)39-29(31)35)40-30(36)32(24,18-20(2)28(34)38-4)22-13-9-6-10-14-22/h5-16H,1-2,17-18H2,3-4H3.
What are the key properties of methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate?
methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate has a molecular weight of 538.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-methoxycarbonylprop-2-enyl)-2,6-dioxo-3,5-diphenylfuro[3,2-f][1]benzofuran-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 59137765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).