methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate

C29H36O8 — CID 503124

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
SMILESCCCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C29H36O8/c1-8-13-37-25(30)12-10-9-11-22(20-14-18(2)26(33-4)23(16-20)28(31)35-6)21-15-19(3)27(34-5)24(17-21)29(32)36-7/h11,14-17H,8-10,12-13H2,1-7H3
InChIKeyFIFZLIOBOZCOSX-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.45
Rot. Bonds12

About methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate (PubChem CID 503124) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
PubChem CID503124
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
SMILESCCCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C29H36O8/c1-8-13-37-25(30)12-10-9-11-22(20-14-18(2)26(33-4)23(16-20)28(31)35-6)21-15-19(3)27(34-5)24(17-21)29(32)36-7/h11,14-17H,8-10,12-13H2,1-7H3
InChIKeyFIFZLIOBOZCOSX-UHFFFAOYSA-N
XLogP5.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
CID 3009425
methyl 5-[(Z)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 5327756
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 6482040
methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
CID 71045943
methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
CID 20590802
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
CID 503137
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 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(ethoxycarbonylamino)but-1-enyl]-2-methoxybenzoate
CID 503144
tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate
CID 16735784
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
methyl 5-chloro-3-[1-(5-chloro-2-methoxy-3-methoxycarbonylphenyl)pent-1-enyl]-2-methoxybenzoate
CID 10073259
methyl 2-methoxy-5-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-3-methylbenzoate
CID 42598489

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate (CID 503124) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate is CCCOC(=O)CCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate?
The InChIKey is FIFZLIOBOZCOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-8-13-37-25(30)12-10-9-11-22(20-14-18(2)26(33-4)23(16-20)28(31)35-6)21-15-19(3)27(34-5)24(17-21)29(32)36-7/h11,14-17H,8-10,12-13H2,1-7H3.
What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate has a molecular weight of 512.60 g/mol, XLogP of 5.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 503124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).