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

C27H32ClNO7 — CID 67046769

IUPAC(2-chloro-3,4-dimethoxyphenyl) (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)Oc2ccc(OC)c(OC)c2Cl)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C27H32ClNO7/c1-7-29-24-17(25(33-5)16(3)18-14-35-27(31)22(18)24)10-8-15(2)9-13-21(30)36-19-11-12-20(32-4)26(34-6)23(19)28/h8,11-12,29H,7,9-10,13-14H2,1-6H3/b15-8+
InChIKeyZSVWUUSHOWNGBM-OVCLIPMQSA-N
MW518.01 g/mol
LogP5.65
Rot. Bonds11

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

(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (PubChem CID 67046769) has the molecular formula C27H32ClNO7 and a molecular weight of 518.01 g/mol. Its IUPAC name is (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate.

Molecular Properties

Compound Name(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate
PubChem CID67046769
Molecular FormulaC27H32ClNO7
Molecular Weight518.01 g/mol
Exact Mass517.19
IUPAC Name(2-chloro-3,4-dimethoxyphenyl) (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)Oc2ccc(OC)c(OC)c2Cl)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C27H32ClNO7/c1-7-29-24-17(25(33-5)16(3)18-14-35-27(31)22(18)24)10-8-15(2)9-13-21(30)36-19-11-12-20(32-4)26(34-6)23(19)28/h8,11-12,29H,7,9-10,13-14H2,1-6H3/b15-8+
InChIKeyZSVWUUSHOWNGBM-OVCLIPMQSA-N
XLogP5.65
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The IUPAC name of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate (CID 67046769) is (2-chloro-3,4-dimethoxyphenyl) (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-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The canonical SMILES for (2-chloro-3,4-dimethoxyphenyl) (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)Oc2ccc(OC)c(OC)c2Cl)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
The InChIKey is ZSVWUUSHOWNGBM-OVCLIPMQSA-N. The full InChI is InChI=1S/C27H32ClNO7/c1-7-29-24-17(25(33-5)16(3)18-14-35-27(31)22(18)24)10-8-15(2)9-13-21(30)36-19-11-12-20(32-4)26(34-6)23(19)28/h8,11-12,29H,7,9-10,13-14H2,1-6H3/b15-8+.
What are the key properties of (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate?
(2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate has a molecular weight of 518.01 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4-dimethoxyphenyl) (E)-6-[4-(ethylamino)-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoate is sourced from PubChem (CID 67046769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).