(E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

C23H33N3O5 — CID 67046702

IUPAC(E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCNc1c(C/C=C(\C)CC(CCN2CCNC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C23H33N3O5/c1-14(11-16(22(27)28)7-9-26-10-8-25-13-26)5-6-17-20(24-3)19-18(12-31-23(19)29)15(2)21(17)30-4/h5,16,24-25H,6-13H2,1-4H3,(H,27,28)/b14-5+
InChIKeyXPOZGEDNYUTBED-LHHJGKSTSA-N
MW431.53 g/mol
LogP2.55
Rot. Bonds10

About (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid

(E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (PubChem CID 67046702) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
PubChem CID67046702
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Name(E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
SMILESCNc1c(C/C=C(\C)CC(CCN2CCNC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C23H33N3O5/c1-14(11-16(22(27)28)7-9-26-10-8-25-13-26)5-6-17-20(24-3)19-18(12-31-23(19)29)15(2)21(17)30-4/h5,16,24-25H,6-13H2,1-4H3,(H,27,28)/b14-5+
InChIKeyXPOZGEDNYUTBED-LHHJGKSTSA-N
XLogP2.55
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The IUPAC name of (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid (CID 67046702) is (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is CNc1c(C/C=C(\C)CC(CCN2CCNC2)C(=O)O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
The InChIKey is XPOZGEDNYUTBED-LHHJGKSTSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-14(11-16(22(27)28)7-9-26-10-8-25-13-26)5-6-17-20(24-3)19-18(12-31-23(19)29)15(2)21(17)30-4/h5,16,24-25H,6-13H2,1-4H3,(H,27,28)/b14-5+.
What are the key properties of (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid?
(E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid has a molecular weight of 431.53 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-imidazolidin-1-ylethyl)-6-[6-methoxy-7-methyl-4-(methylamino)-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid is sourced from PubChem (CID 67046702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).