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

C31H27ClN2O3 — CID 71247097

IUPACN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)Cc1ccc2cc(C(CO)c3ccncc3)oc2c1)c1ccccc1
InChIInChI=1S/C31H27ClN2O3/c1-20-15-25(32)9-10-26(20)31(23-5-3-2-4-6-23)34-30(36)17-21-7-8-24-18-29(37-28(24)16-21)27(19-35)22-11-13-33-14-12-22/h2-16,18,27,31,35H,17,19H2,1H3,(H,34,36)
InChIKeyTTXCBHZCEYIYLB-UHFFFAOYSA-N
MW511.02 g/mol
LogP6.36
Rot. Bonds8

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

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide (PubChem CID 71247097) 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-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
PubChem CID71247097
Molecular FormulaC31H27ClN2O3
Molecular Weight511.02 g/mol
Exact Mass510.17
IUPAC NameN-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
SMILESCc1cc(Cl)ccc1C(NC(=O)Cc1ccc2cc(C(CO)c3ccncc3)oc2c1)c1ccccc1
InChIInChI=1S/C31H27ClN2O3/c1-20-15-25(32)9-10-26(20)31(23-5-3-2-4-6-23)34-30(36)17-21-7-8-24-18-29(37-28(24)16-21)27(19-35)22-11-13-33-14-12-22/h2-16,18,27,31,35H,17,19H2,1H3,(H,34,36)
InChIKeyTTXCBHZCEYIYLB-UHFFFAOYSA-N
XLogP6.36
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(1-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide
CID 71247096
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-methyl-3-pyridinyl)quinolin-6-yl]acetamide
CID 71247503
2-[2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)-2-hydroxyethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 78046380
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(6-methyl-3,4-dihydropyridin-5-yl)-1,3-benzoxazol-5-yl]acetamide
CID 123797708
N-[(S)-(2-methylphenyl)-phenylmethyl]-2-pyridin-4-ylacetamide
CID 95228803
ethyl 3-[5-[2-[[2-(2,4-dimethylphenyl)-2-phenylethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]-3-pyridin-4-ylpropanoate
CID 148994385
2-[2-[(R)-(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-phenylmethyl]acetamide
CID 171370077
4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[5-[2-[[(2,4-dimethylphenyl)-phenylmethyl]amino]-2-oxoethyl]-1-benzofuran-2-yl]butanoic acid
CID 71247317
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
CID 71247059
N-[(2,4-dimethylphenyl)-phenylmethyl]-2-[4-[(3-methyl-4-pyridinyl)methoxy]phenyl]acetamide
CID 90186375
2-[2-[(2-amino-2-methylpropoxy)-(3,5-dimethyl-2,3-dihydro-1,2-oxazol-4-yl)methyl]-1-benzofuran-6-yl]-N-[(4-hydroxy-2-methylphenyl)-phenylmethyl]acetamide
CID 144523901
2-[2-[1-(3-fluoro-4-pyridinyl)-1-hydroxyethyl]-1-benzofuran-5-yl]-N-[(4-methoxy-2-methylphenyl)-phenylmethyl]acetamide
CID 71247390

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
The IUPAC name of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide (CID 71247097) is N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide is Cc1cc(Cl)ccc1C(NC(=O)Cc1ccc2cc(C(CO)c3ccncc3)oc2c1)c1ccccc1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
The InChIKey is TTXCBHZCEYIYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN2O3/c1-20-15-25(32)9-10-26(20)31(23-5-3-2-4-6-23)34-30(36)17-21-7-8-24-18-29(37-28(24)16-21)27(19-35)22-11-13-33-14-12-22/h2-16,18,27,31,35H,17,19H2,1H3,(H,34,36).
What are the key properties of N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide?
N-[(4-chloro-2-methylphenyl)-phenylmethyl]-2-[2-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide has a molecular weight of 511.02 g/mol, XLogP of 6.36, 8 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-(2-hydroxy-1-pyridin-4-ylethyl)-1-benzofuran-6-yl]acetamide is sourced from PubChem (CID 71247097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).