4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C37H29ClN2O7 — CID 4139669

IUPAC4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=CC(c3coc4ccccc34)CC(OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C37H29ClN2O7/c1-21-14-26(11-13-31(21)40-36(43)28-12-10-25(38)17-29(28)37(40)44)39-35(42)33-15-24(30-20-45-32-5-3-2-4-27(30)32)16-34(47-33)46-19-23-8-6-22(18-41)7-9-23/h2-15,17,20,24,34,41H,16,18-19H2,1H3,(H,39,42)
InChIKeyKJRQOUGGBAVJLF-UHFFFAOYSA-N
MW649.10 g/mol
LogP7.26
Rot. Bonds8

About 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 4139669) has the molecular formula C37H29ClN2O7 and a molecular weight of 649.10 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID4139669
Molecular FormulaC37H29ClN2O7
Molecular Weight649.10 g/mol
Exact Mass648.17
IUPAC Name4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=CC(c3coc4ccccc34)CC(OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C37H29ClN2O7/c1-21-14-26(11-13-31(21)40-36(43)28-12-10-25(38)17-29(28)37(40)44)39-35(42)33-15-24(30-20-45-32-5-3-2-4-27(30)32)16-34(47-33)46-19-23-8-6-22(18-41)7-9-23/h2-15,17,20,24,34,41H,16,18-19H2,1H3,(H,39,42)
InChIKeyKJRQOUGGBAVJLF-UHFFFAOYSA-N
XLogP7.26
TPSA118.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 4139669) is 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1cc(NC(=O)C2=CC(c3coc4ccccc34)CC(OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is KJRQOUGGBAVJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN2O7/c1-21-14-26(11-13-31(21)40-36(43)28-12-10-25(38)17-29(28)37(40)44)39-35(42)33-15-24(30-20-45-32-5-3-2-4-27(30)32)16-34(47-33)46-19-23-8-6-22(18-41)7-9-23/h2-15,17,20,24,34,41H,16,18-19H2,1H3,(H,39,42).
What are the key properties of 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 649.10 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 4139669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).