4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C27H39N3O7 — CID 140503918

IUPAC4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCNC(=O)Nc1c(C/C=C(\C)CCC(=O)OCCCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C27H39N3O7/c1-18(8-10-22(31)36-14-6-5-11-30-12-15-35-16-13-30)7-9-20-24(29-27(33)28-3)23-21(17-37-26(23)32)19(2)25(20)34-4/h7H,5-6,8-17H2,1-4H3,(H2,28,29,33)/b18-7+
InChIKeyAOGLWUDFHYJOMJ-CNHKJKLMSA-N
MW517.62 g/mol
LogP3.35
Rot. Bonds12

About 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 140503918) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID140503918
Molecular FormulaC27H39N3O7
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Name4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCNC(=O)Nc1c(C/C=C(\C)CCC(=O)OCCCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C27H39N3O7/c1-18(8-10-22(31)36-14-6-5-11-30-12-15-35-16-13-30)7-9-20-24(29-27(33)28-3)23-21(17-37-26(23)32)19(2)25(20)34-4/h7H,5-6,8-17H2,1-4H3,(H2,28,29,33)/b18-7+
InChIKeyAOGLWUDFHYJOMJ-CNHKJKLMSA-N
XLogP3.35
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.35
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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Launch Full Analysis

Related Compounds

2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54274342
3-morpholin-4-ylpropyl 6-[4-(heptan-3-ylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67754741
2-morpholin-4-ylethyl 6-[6-methoxy-7-methyl-3-oxo-4-(phenylcarbamoylamino)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54401772
3-O-[6-methoxy-7-methyl-5-[(E)-3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] 1-O-methyl propanedioate
CID 66923605
2-morpholin-4-ylethyl (E)-6-(7-hydroxy-6-methoxy-4-methyl-1-oxo-3H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 156526482
3-piperidin-1-ylpropyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 66923630
2-morpholin-4-ylethyl 6-(6-methoxy-7-methyl-3-oxo-4-sulfooxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 54438668
1-O-ethyl 2-O-[6-methoxy-7-methyl-5-[3-methyl-6-(2-morpholin-4-ylethoxy)-6-oxohex-2-enyl]-3-oxo-1H-2-benzofuran-4-yl] oxalate
CID 54003499
2-morpholin-4-ylethyl (E)-6-[6-methoxy-7-methyl-4-(2-methylpropanoyloxy)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate;hydrochloride
CID 14518745
2-piperidin-1-ylethyl (E)-6-[4-(diethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 140503929
ethyl (E)-6-[4-(ethylcarbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 67047257
ethyl 6-[4-(carbamoylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
CID 54425524

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 140503918) is 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CNC(=O)Nc1c(C/C=C(\C)CCC(=O)OCCCCN2CCOCC2)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is AOGLWUDFHYJOMJ-CNHKJKLMSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-18(8-10-22(31)36-14-6-5-11-30-12-15-35-16-13-30)7-9-20-24(29-27(33)28-3)23-21(17-37-26(23)32)19(2)25(20)34-4/h7H,5-6,8-17H2,1-4H3,(H2,28,29,33)/b18-7+.
What are the key properties of 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 517.62 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylbutyl (E)-6-[6-methoxy-7-methyl-4-(methylcarbamoylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 140503918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).