N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide

C34H30ClNO2 — CID 141063789

IUPACN-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide
SMILESCc1ccc(Cl)c(OCc2ccc(Cc3ccccc3)c(NC(=O)C(C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C34H30ClNO2/c1-23-15-18-31(35)33(19-23)38-22-26-16-17-28(20-25-9-4-3-5-10-25)32(21-26)36-34(37)24(2)29-14-8-12-27-11-6-7-13-30(27)29/h3-19,21,24H,20,22H2,1-2H3,(H,36,37)
InChIKeyBMCOXIKGXCBSPO-UHFFFAOYSA-N
MW520.07 g/mol
LogP8.71
Rot. Bonds8

About N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide

N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide (PubChem CID 141063789) has the molecular formula C34H30ClNO2 and a molecular weight of 520.07 g/mol. Its IUPAC name is N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide.

Molecular Properties

Compound NameN-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide
PubChem CID141063789
Molecular FormulaC34H30ClNO2
Molecular Weight520.07 g/mol
Exact Mass519.20
IUPAC NameN-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide
SMILESCc1ccc(Cl)c(OCc2ccc(Cc3ccccc3)c(NC(=O)C(C)c3cccc4ccccc34)c2)c1
InChIInChI=1S/C34H30ClNO2/c1-23-15-18-31(35)33(19-23)38-22-26-16-17-28(20-25-9-4-3-5-10-25)32(21-26)36-34(37)24(2)29-14-8-12-27-11-6-7-13-30(27)29/h3-19,21,24H,20,22H2,1-2H3,(H,36,37)
InChIKeyBMCOXIKGXCBSPO-UHFFFAOYSA-N
XLogP8.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide?
The IUPAC name of N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide (CID 141063789) is N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide.
What is the SMILES notation for N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide?
The canonical SMILES for N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide is Cc1ccc(Cl)c(OCc2ccc(Cc3ccccc3)c(NC(=O)C(C)c3cccc4ccccc34)c2)c1.
What is the InChIKey of N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide?
The InChIKey is BMCOXIKGXCBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClNO2/c1-23-15-18-31(35)33(19-23)38-22-26-16-17-28(20-25-9-4-3-5-10-25)32(21-26)36-34(37)24(2)29-14-8-12-27-11-6-7-13-30(27)29/h3-19,21,24H,20,22H2,1-2H3,(H,36,37).
What are the key properties of N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide?
N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide has a molecular weight of 520.07 g/mol, XLogP of 8.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-5-[(2-chloro-5-methylphenoxy)methyl]phenyl]-2-naphthalen-1-ylpropanamide is sourced from PubChem (CID 141063789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).