3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate

C31H41NO7 — CID 6613213

IUPAC3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1ccc(CCCOC(=O)c2coc3c(OC)cc(CCC(=O)NC(C)CCCC(C)(C)O)cc23)cc1
InChIInChI=1S/C31H41NO7/c1-21(8-6-16-31(2,3)35)32-28(33)15-12-23-18-25-26(20-39-29(25)27(19-23)37-5)30(34)38-17-7-9-22-10-13-24(36-4)14-11-22/h10-11,13-14,18-21,35H,6-9,12,15-17H2,1-5H3,(H,32,33)
InChIKeyBIQAWNPFVVWGJA-UHFFFAOYSA-N
MW539.67 g/mol
LogP5.62
Rot. Bonds15

About 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate

3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate (PubChem CID 6613213) has the molecular formula C31H41NO7 and a molecular weight of 539.67 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate
PubChem CID6613213
Molecular FormulaC31H41NO7
Molecular Weight539.67 g/mol
Exact Mass539.29
IUPAC Name3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate
SMILESCOc1ccc(CCCOC(=O)c2coc3c(OC)cc(CCC(=O)NC(C)CCCC(C)(C)O)cc23)cc1
InChIInChI=1S/C31H41NO7/c1-21(8-6-16-31(2,3)35)32-28(33)15-12-23-18-25-26(20-39-29(25)27(19-23)37-5)30(34)38-17-7-9-22-10-13-24(36-4)14-11-22/h10-11,13-14,18-21,35H,6-9,12,15-17H2,1-5H3,(H,32,33)
InChIKeyBIQAWNPFVVWGJA-UHFFFAOYSA-N
XLogP5.62
TPSA107.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxy-6-methylheptan-2-yl)-3-(7-methoxy-1-benzofuran-5-yl)propanamide
CID 6613210
N-(6-hydroxy-6-methylheptan-2-yl)-3-[2-(3-hydroxypropyl)-7-methoxy-1-benzofuran-5-yl]propanamide
CID 6613162
3-[2-(1-hydroxycyclopentyl)-7-methoxy-1-benzofuran-5-yl]-N-(6-hydroxy-6-methylheptan-2-yl)propanamide
CID 6613130
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
3-(4-methoxyphenyl)propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 11292180
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
3-(4-methoxyphenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 94665559
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propyl]propanamide
CID 40592074
N-[4-(4-bromophenyl)butan-2-yl]-3-(3,5-dimethoxyphenyl)propanamide
CID 60566570
N-[(2S)-4-phenylbutan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 30803663
N-[(2S)-1-(furan-3-yl)propan-2-yl]-3-(4-methoxyphenyl)propanamide
CID 97030226
N-[4-(3,4-difluorophenyl)butan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 86894232

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate?
The IUPAC name of 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate (CID 6613213) is 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate.
What is the SMILES notation for 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate?
The canonical SMILES for 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate is COc1ccc(CCCOC(=O)c2coc3c(OC)cc(CCC(=O)NC(C)CCCC(C)(C)O)cc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate?
The InChIKey is BIQAWNPFVVWGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO7/c1-21(8-6-16-31(2,3)35)32-28(33)15-12-23-18-25-26(20-39-29(25)27(19-23)37-5)30(34)38-17-7-9-22-10-13-24(36-4)14-11-22/h10-11,13-14,18-21,35H,6-9,12,15-17H2,1-5H3,(H,32,33).
What are the key properties of 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate?
3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 5.62, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)propyl 5-[3-[(6-hydroxy-6-methylheptan-2-yl)amino]-3-oxopropyl]-7-methoxy-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6613213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).