ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

C32H38FNO7 — CID 166942867

IUPACethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(C(/C=C\NC(=O)OC(C)(C)C)=C(/C)F)c2oc(COC)cc2c1
InChIInChI=1S/C32H38FNO7/c1-8-38-29(35)17-23-10-9-20(2)13-28(23)39-18-22-14-24-16-25(19-37-7)40-30(24)27(15-22)26(21(3)33)11-12-34-31(36)41-32(4,5)6/h9-16H,8,17-19H2,1-7H3,(H,34,36)/b12-11-,26-21-
InChIKeyQQPKGERQRCGSBC-UQJFQMTGSA-N
MW567.65 g/mol
LogP7.31
Rot. Bonds11

About ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate

ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (PubChem CID 166942867) has the molecular formula C32H38FNO7 and a molecular weight of 567.65 g/mol. Its IUPAC name is ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
PubChem CID166942867
Molecular FormulaC32H38FNO7
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Nameethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
SMILESCCOC(=O)Cc1ccc(C)cc1OCc1cc(C(/C=C\NC(=O)OC(C)(C)C)=C(/C)F)c2oc(COC)cc2c1
InChIInChI=1S/C32H38FNO7/c1-8-38-29(35)17-23-10-9-20(2)13-28(23)39-18-22-14-24-16-25(19-37-7)40-30(24)27(15-22)26(21(3)33)11-12-34-31(36)41-32(4,5)6/h9-16H,8,17-19H2,1-7H3,(H,34,36)/b12-11-,26-21-
InChIKeyQQPKGERQRCGSBC-UQJFQMTGSA-N
XLogP7.31
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The IUPAC name of ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate (CID 166942867) is ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is CCOC(=O)Cc1ccc(C)cc1OCc1cc(C(/C=C\NC(=O)OC(C)(C)C)=C(/C)F)c2oc(COC)cc2c1.
What is the InChIKey of ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
The InChIKey is QQPKGERQRCGSBC-UQJFQMTGSA-N. The full InChI is InChI=1S/C32H38FNO7/c1-8-38-29(35)17-23-10-9-20(2)13-28(23)39-18-22-14-24-16-25(19-37-7)40-30(24)27(15-22)26(21(3)33)11-12-34-31(36)41-32(4,5)6/h9-16H,8,17-19H2,1-7H3,(H,34,36)/b12-11-,26-21-.
What are the key properties of ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate?
ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate has a molecular weight of 567.65 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[7-[(1Z,3Z)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]penta-1,3-dien-3-yl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate is sourced from PubChem (CID 166942867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).