prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate

C28H31NO9S — CID 4126425

IUPACprop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(c2coc3ccccc23)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C28H31NO9S/c1-3-15-36-28(31)26-17-20(24-19-37-25-7-5-4-6-23(24)25)18-27(38-26)35-16-13-29(12-14-30)39(32,33)22-10-8-21(34-2)9-11-22/h3-11,17,19-20,27,30H,1,12-16,18H2,2H3
InChIKeyFBDSATQZDPMVAE-UHFFFAOYSA-N
MW557.62 g/mol
LogP3.58
Rot. Bonds13

About prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 4126425) has the molecular formula C28H31NO9S and a molecular weight of 557.62 g/mol. Its IUPAC name is prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID4126425
Molecular FormulaC28H31NO9S
Molecular Weight557.62 g/mol
Exact Mass557.17
IUPAC Nameprop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=CC(c2coc3ccccc23)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1
InChIInChI=1S/C28H31NO9S/c1-3-15-36-28(31)26-17-20(24-19-37-25-7-5-4-6-23(24)25)18-27(38-26)35-16-13-29(12-14-30)39(32,33)22-10-8-21(34-2)9-11-22/h3-11,17,19-20,27,30H,1,12-16,18H2,2H3
InChIKeyFBDSATQZDPMVAE-UHFFFAOYSA-N
XLogP3.58
TPSA124.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate (CID 4126425) is prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=CC(c2coc3ccccc23)CC(OCCN(CCO)S(=O)(=O)c2ccc(OC)cc2)O1.
What is the InChIKey of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is FBDSATQZDPMVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO9S/c1-3-15-36-28(31)26-17-20(24-19-37-25-7-5-4-6-23(24)25)18-27(38-26)35-16-13-29(12-14-30)39(32,33)22-10-8-21(34-2)9-11-22/h3-11,17,19-20,27,30H,1,12-16,18H2,2H3.
What are the key properties of prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 3.58, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(1-benzofuran-3-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 4126425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).