N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide

C31H27ClN2O3 — CID 71247096

IUPACN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)Cc1ccc2cc(C(C)(O)c3ccncc3)oc2c1)c1ccccc1
InChIInChI=1S/C31H27ClN2O3/c1-20-16-25(32)10-11-26(20)30(22-6-4-3-5-7-22)34-29(35)18-21-8-9-23-19-28(37-27(23)17-21)31(2,36)24-12-14-33-15-13-24/h3-17,19,30,36H,18H2,1-2H3,(H,34,35)
InChIKeyLOICXTCSXPAKTA-UHFFFAOYSA-N
MW511.02 g/mol
LogP6.49
Rot. Bonds7

About N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide (PubChem CID 71247096) has the molecular formula C31H27ClN2O3 and a molecular weight of 511.02 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
PubChem CID71247096
Molecular FormulaC31H27ClN2O3
Molecular Weight511.02 g/mol
Exact Mass510.17
IUPAC NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)Cc1ccc2cc(C(C)(O)c3ccncc3)oc2c1)c1ccccc1
InChIInChI=1S/C31H27ClN2O3/c1-20-16-25(32)10-11-26(20)30(22-6-4-3-5-7-22)34-29(35)18-21-8-9-23-19-28(37-27(23)17-21)31(2,36)24-12-14-33-15-13-24/h3-17,19,30,36H,18H2,1-2H3,(H,34,35)
InChIKeyLOICXTCSXPAKTA-UHFFFAOYSA-N
XLogP6.49
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
The IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide (CID 71247096) is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide is Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2cc(C(C)(O)c3ccncc3)oc2c1)c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
The InChIKey is LOICXTCSXPAKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-20-16-25(32)10-11-26(20)30(22-6-4-3-5-7-22)34-29(35)18-21-8-9-23-19-28(37-27(23)17-21)31(2,36)24-12-14-33-15-13-24/h3-17,19,30,36H,18H2,1-2H3,(H,34,35).
What are the key properties of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide has a molecular weight of 511.02 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide is sourced from PubChem (CID 71247096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).