benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate

C32H43NO5 — CID 70327464

IUPACbenzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate
SMILESCOCCC(CC1(C(=O)NCCCc2ccc3c(c2)CC(C)O3)CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43NO5/c1-24-20-28-21-25(13-14-29(28)38-24)12-9-18-33-31(35)32(16-7-4-8-17-32)22-27(15-19-36-2)30(34)37-23-26-10-5-3-6-11-26/h3,5-6,10-11,13-14,21,24,27H,4,7-9,12,15-20,22-23H2,1-2H3,(H,33,35)
InChIKeyMHBAJNWPQMAKBM-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.80
Rot. Bonds13

About benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate

benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate (PubChem CID 70327464) has the molecular formula C32H43NO5 and a molecular weight of 521.70 g/mol. Its IUPAC name is benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate.

Molecular Properties

Compound Namebenzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate
PubChem CID70327464
Molecular FormulaC32H43NO5
Molecular Weight521.70 g/mol
Exact Mass521.31
IUPAC Namebenzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate
SMILESCOCCC(CC1(C(=O)NCCCc2ccc3c(c2)CC(C)O3)CCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C32H43NO5/c1-24-20-28-21-25(13-14-29(28)38-24)12-9-18-33-31(35)32(16-7-4-8-17-32)22-27(15-19-36-2)30(34)37-23-26-10-5-3-6-11-26/h3,5-6,10-11,13-14,21,24,27H,4,7-9,12,15-20,22-23H2,1-2H3,(H,33,35)
InChIKeyMHBAJNWPQMAKBM-UHFFFAOYSA-N
XLogP5.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate?
The IUPAC name of benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate (CID 70327464) is benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate.
What is the SMILES notation for benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate?
The canonical SMILES for benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate is COCCC(CC1(C(=O)NCCCc2ccc3c(c2)CC(C)O3)CCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate?
The InChIKey is MHBAJNWPQMAKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO5/c1-24-20-28-21-25(13-14-29(28)38-24)12-9-18-33-31(35)32(16-7-4-8-17-32)22-27(15-19-36-2)30(34)37-23-26-10-5-3-6-11-26/h3,5-6,10-11,13-14,21,24,27H,4,7-9,12,15-20,22-23H2,1-2H3,(H,33,35).
What are the key properties of benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate?
benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate has a molecular weight of 521.70 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methoxy-2-[[1-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propylcarbamoyl]cyclohexyl]methyl]butanoate is sourced from PubChem (CID 70327464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).