methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

C24H27ClO6 — CID 6482040

IUPACmethyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H27ClO6/c1-15-12-16(13-20(23(15)30-4)24(27)31-5)18(8-6-7-9-22(26)29-3)19-14-17(25)10-11-21(19)28-2/h8,10-14H,6-7,9H2,1-5H3/b18-8+
InChIKeyWVDFUUVBXHPJPC-QGMBQPNBSA-N
MW446.93 g/mol
LogP5.23
Rot. Bonds9

About methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 6482040) has the molecular formula C24H27ClO6 and a molecular weight of 446.93 g/mol. Its IUPAC name is methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID6482040
Molecular FormulaC24H27ClO6
Molecular Weight446.93 g/mol
Exact Mass446.15
IUPAC Namemethyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(Cl)ccc1OC
InChIInChI=1S/C24H27ClO6/c1-15-12-16(13-20(23(15)30-4)24(27)31-5)18(8-6-7-9-22(26)29-3)19-14-17(25)10-11-21(19)28-2/h8,10-14H,6-7,9H2,1-5H3/b18-8+
InChIKeyWVDFUUVBXHPJPC-QGMBQPNBSA-N
XLogP5.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
CID 503124
methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
CID 20590802
methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
CID 71045943
methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
CID 69226826
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
methyl 5-chloro-3-[1-(5-chloro-2-methoxy-3-methoxycarbonylphenyl)pent-1-enyl]-2-methoxybenzoate
CID 10073259
3-bromo-1-(5-chloro-2-methoxyphenyl)propane-1,2-dione
CID 82134939
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N'-(5-chloro-2-methoxybenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 4805458
methyl 3-(5-chloro-2-methoxyphenyl)sulfanylpropanoate
CID 117034051
methyl 2-methoxy-5-[(Z)-1-(4-methoxy-3-methyl-5-methylsulfanylcarbonylphenyl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-3-methylbenzoate
CID 23626919

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 6482040) is methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(Cl)ccc1OC.
What is the InChIKey of methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is WVDFUUVBXHPJPC-QGMBQPNBSA-N. The full InChI is InChI=1S/C24H27ClO6/c1-15-12-16(13-20(23(15)30-4)24(27)31-5)18(8-6-7-9-22(26)29-3)19-14-17(25)10-11-21(19)28-2/h8,10-14H,6-7,9H2,1-5H3/b18-8+.
What are the key properties of methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 446.93 g/mol, XLogP of 5.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 6482040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).