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

C25H28ClNO5 — CID 67046806

IUPAC(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCNc1c(C/C=C(\C)CCC(=O)Oc2ccccc2Cl)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C25H28ClNO5/c1-5-27-23-17(24(30-4)16(3)18-14-31-25(29)22(18)23)12-10-15(2)11-13-21(28)32-20-9-7-6-8-19(20)26/h6-10,27H,5,11-14H2,1-4H3/b15-10+
InChIKeyCRCBKEIMSZSERJ-XNTDXEJSSA-N
MW457.95 g/mol
LogP5.63
Rot. Bonds9

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

(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046806) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67046806
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
SMILESCCNc1c(C/C=C(\C)CCC(=O)Oc2ccccc2Cl)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C25H28ClNO5/c1-5-27-23-17(24(30-4)16(3)18-14-31-25(29)22(18)23)12-10-15(2)11-13-21(28)32-20-9-7-6-8-19(20)26/h6-10,27H,5,11-14H2,1-4H3/b15-10+
InChIKeyCRCBKEIMSZSERJ-XNTDXEJSSA-N
XLogP5.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.63
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 (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046806) is (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.
What is the SMILES notation for (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is CCNc1c(C/C=C(\C)CCC(=O)Oc2ccccc2Cl)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is CRCBKEIMSZSERJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-5-27-23-17(24(30-4)16(3)18-14-31-25(29)22(18)23)12-10-15(2)11-13-21(28)32-20-9-7-6-8-19(20)26/h6-10,27H,5,11-14H2,1-4H3/b15-10+.
What are the key properties of (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
(2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 457.95 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).