phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

C31H40N2O6 — CID 67046647

IUPACphenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CCC(=O)Oc2ccccc2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C31H40N2O6/c1-6-8-12-22(7-2)33(31(32)36)28-24(29(37-5)21(4)25-19-38-30(35)27(25)28)17-15-20(3)16-18-26(34)39-23-13-10-9-11-14-23/h9-11,13-15,22H,6-8,12,16-19H2,1-5H3,(H2,32,36)/b20-15+
InChIKeyQSVHPZYNSBYMMH-HMMYKYKNSA-N
MW536.67 g/mol
LogP6.40
Rot. Bonds13

About phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate

phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046647) has the molecular formula C31H40N2O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Namephenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67046647
Molecular FormulaC31H40N2O6
Molecular Weight536.67 g/mol
Exact Mass536.29
IUPAC Namephenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CCC(=O)Oc2ccccc2)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C31H40N2O6/c1-6-8-12-22(7-2)33(31(32)36)28-24(29(37-5)21(4)25-19-38-30(35)27(25)28)17-15-20(3)16-18-26(34)39-23-13-10-9-11-14-23/h9-11,13-15,22H,6-8,12,16-19H2,1-5H3,(H2,32,36)/b20-15+
InChIKeyQSVHPZYNSBYMMH-HMMYKYKNSA-N
XLogP6.40
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046647) is phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCCCC(CC)N(C(N)=O)c1c(C/C=C(\C)CCC(=O)Oc2ccccc2)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is QSVHPZYNSBYMMH-HMMYKYKNSA-N. The full InChI is InChI=1S/C31H40N2O6/c1-6-8-12-22(7-2)33(31(32)36)28-24(29(37-5)21(4)25-19-38-30(35)27(25)28)17-15-20(3)16-18-26(34)39-23-13-10-9-11-14-23/h9-11,13-15,22H,6-8,12,16-19H2,1-5H3,(H2,32,36)/b20-15+.
What are the key properties of phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 536.67 g/mol, XLogP of 6.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-6-[4-[carbamoyl(heptan-3-yl)amino]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).