4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

C30H46N2O6 — CID 66923564

IUPAC4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCCCN1CCCC(C(C)(C)C)NC1)C(=O)OC2
InChIInChI=1S/C30H46N2O6/c1-20(11-13-22-27(34)26-23(18-38-29(26)35)21(2)28(22)36-6)12-14-25(33)37-17-8-7-15-32-16-9-10-24(31-19-32)30(3,4)5/h11,24,31,34H,7-10,12-19H2,1-6H3/b20-11+
InChIKeyGUAHGGBATQKHGX-RGVLZGJSSA-N
MW530.71 g/mol
LogP5.03
Rot. Bonds11

About 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate

4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (PubChem CID 66923564) has the molecular formula C30H46N2O6 and a molecular weight of 530.71 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
PubChem CID66923564
Molecular FormulaC30H46N2O6
Molecular Weight530.71 g/mol
Exact Mass530.34
IUPAC Name4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCCCN1CCCC(C(C)(C)C)NC1)C(=O)OC2
InChIInChI=1S/C30H46N2O6/c1-20(11-13-22-27(34)26-23(18-38-29(26)35)21(2)28(22)36-6)12-14-25(33)37-17-8-7-15-32-16-9-10-24(31-19-32)30(3,4)5/h11,24,31,34H,7-10,12-19H2,1-6H3/b20-11+
InChIKeyGUAHGGBATQKHGX-RGVLZGJSSA-N
XLogP5.03
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.03
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'}

Analyze 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate with MolForge

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Related Compounds

(S,E)-methyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)-3-methylbutanoate
CID 72945350
(S,E)-methyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)-4-methylpentanoate
CID 73346516
(S,E)-methyl 2-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enamido)propanoate
CID 73348002
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355588
(E)-2-(4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-2-methylbut-2-enylamino)ethylphosphonic acid
CID 44412759
Methyl (e)-(6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-4-methylhex-4-enoyl)glycinate
CID 52905544
(2S)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid
CID 72945351
methyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoate
CID 72945353
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]-3-methylbutanoic acid
CID 72945541
2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]acetic acid
CID 73346518
dimethyl (2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]pentanedioate
CID 73348003
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-[(2S)-oxiran-2-yl]hex-4-enamide
CID 73349141

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The IUPAC name of 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate (CID 66923564) is 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate.
What is the SMILES notation for 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The canonical SMILES for 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCCCN1CCCC(C(C)(C)C)NC1)C(=O)OC2.
What is the InChIKey of 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
The InChIKey is GUAHGGBATQKHGX-RGVLZGJSSA-N. The full InChI is InChI=1S/C30H46N2O6/c1-20(11-13-22-27(34)26-23(18-38-29(26)35)21(2)28(22)36-6)12-14-25(33)37-17-8-7-15-32-16-9-10-24(31-19-32)30(3,4)5/h11,24,31,34H,7-10,12-19H2,1-6H3/b20-11+.
What are the key properties of 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate?
4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate has a molecular weight of 530.71 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-diazepan-1-yl)butyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate is sourced from PubChem (CID 66923564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).