6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C31H39NO9 — CID 123930488

IUPAC6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCOc1c(C)c2c(c(OCCCCC(=O)Nc3ccc(OC)c(OC)c3)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C31H39NO9/c1-6-39-29-20(3)23-18-41-31(36)28(23)30(22(29)13-10-19(2)11-15-27(34)35)40-16-8-7-9-26(33)32-21-12-14-24(37-4)25(17-21)38-5/h10,12,14,17H,6-9,11,13,15-16,18H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyVVMIRNNJFRYHGC-UHFFFAOYSA-N
MW569.65 g/mol
LogP5.62
Rot. Bonds16

About 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 123930488) has the molecular formula C31H39NO9 and a molecular weight of 569.65 g/mol. Its IUPAC name is 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID123930488
Molecular FormulaC31H39NO9
Molecular Weight569.65 g/mol
Exact Mass569.26
IUPAC Name6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCCOc1c(C)c2c(c(OCCCCC(=O)Nc3ccc(OC)c(OC)c3)c1CC=C(C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C31H39NO9/c1-6-39-29-20(3)23-18-41-31(36)28(23)30(22(29)13-10-19(2)11-15-27(34)35)40-16-8-7-9-26(33)32-21-12-14-24(37-4)25(17-21)38-5/h10,12,14,17H,6-9,11,13,15-16,18H2,1-5H3,(H,32,33)(H,34,35)
InChIKeyVVMIRNNJFRYHGC-UHFFFAOYSA-N
XLogP5.62
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
(E)-6-[6-methoxy-4-[6-(4-methoxyanilino)-6-oxohexanoyl]oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71504593
(E)-6-[4-[5-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71504408
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869
methyl 4-[[(E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]benzoate
CID 52905493
(E)-N-(4-chlorophenyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamide
CID 162648640
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-[6-methoxy-4-[(4-methoxyphenyl)carbamoylamino]-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54559016
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]-4-methylhex-4-enamide
CID 52905494
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
4-[[6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]butanoic acid
CID 139590660
5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one;2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde;thiourea
CID 161341274

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 123930488) is 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is CCOc1c(C)c2c(c(OCCCCC(=O)Nc3ccc(OC)c(OC)c3)c1CC=C(C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is VVMIRNNJFRYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO9/c1-6-39-29-20(3)23-18-41-31(36)28(23)30(22(29)13-10-19(2)11-15-27(34)35)40-16-8-7-9-26(33)32-21-12-14-24(37-4)25(17-21)38-5/h10,12,14,17H,6-9,11,13,15-16,18H2,1-5H3,(H,32,33)(H,34,35).
What are the key properties of 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(3,4-dimethoxyanilino)-5-oxopentoxy]-6-ethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 123930488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).