(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid

C25H31Cl3N2O6 — CID 67046618

IUPAC(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(Cl)(Cl)Cl)c1C/C=C(\C)CC(CCN1CCCC1)C(=O)O)C(=O)OC2
InChIInChI=1S/C25H31Cl3N2O6/c1-14(12-16(22(31)32)8-11-30-9-4-5-10-30)6-7-17-20(29-24(34)25(26,27)28)19-18(13-36-23(19)33)15(2)21(17)35-3/h6,16H,4-5,7-13H2,1-3H3,(H,29,34)(H,31,32)/b14-6+
InChIKeyUNYHTLZQRHTMFW-MKMNVTDBSA-N
MW561.89 g/mol
LogP5.05
Rot. Bonds10

About (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid

(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid (PubChem CID 67046618) has the molecular formula C25H31Cl3N2O6 and a molecular weight of 561.89 g/mol. Its IUPAC name is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
PubChem CID67046618
Molecular FormulaC25H31Cl3N2O6
Molecular Weight561.89 g/mol
Exact Mass560.12
IUPAC Name(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid
SMILESCOc1c(C)c2c(c(NC(=O)C(Cl)(Cl)Cl)c1C/C=C(\C)CC(CCN1CCCC1)C(=O)O)C(=O)OC2
InChIInChI=1S/C25H31Cl3N2O6/c1-14(12-16(22(31)32)8-11-30-9-4-5-10-30)6-7-17-20(29-24(34)25(26,27)28)19-18(13-36-23(19)33)15(2)21(17)35-3/h6,16H,4-5,7-13H2,1-3H3,(H,29,34)(H,31,32)/b14-6+
InChIKeyUNYHTLZQRHTMFW-MKMNVTDBSA-N
XLogP5.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.89
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
The IUPAC name of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid (CID 67046618) is (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid.
What is the SMILES notation for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
The canonical SMILES for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid is COc1c(C)c2c(c(NC(=O)C(Cl)(Cl)Cl)c1C/C=C(\C)CC(CCN1CCCC1)C(=O)O)C(=O)OC2.
What is the InChIKey of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
The InChIKey is UNYHTLZQRHTMFW-MKMNVTDBSA-N. The full InChI is InChI=1S/C25H31Cl3N2O6/c1-14(12-16(22(31)32)8-11-30-9-4-5-10-30)6-7-17-20(29-24(34)25(26,27)28)19-18(13-36-23(19)33)15(2)21(17)35-3/h6,16H,4-5,7-13H2,1-3H3,(H,29,34)(H,31,32)/b14-6+.
What are the key properties of (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid?
(E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid has a molecular weight of 561.89 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-methoxy-7-methyl-3-oxo-4-[(2,2,2-trichloroacetyl)amino]-1H-2-benzofuran-5-yl]-4-methyl-2-(2-pyrrolidin-1-ylethyl)hex-4-enoic acid is sourced from PubChem (CID 67046618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).