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

C28H35NO7 — CID 503130

IUPACmethyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C28H35NO7/c1-17-13-19(15-22(25(17)33-5)27(31)35-7)21(11-9-10-12-24(30)29(3)4)20-14-18(2)26(34-6)23(16-20)28(32)36-8/h11,13-16H,9-10,12H2,1-8H3
InChIKeyZKYNQXWZCSUVDN-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.58
Rot. Bonds10

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

methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 503130) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID503130
Molecular FormulaC28H35NO7
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Namemethyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C28H35NO7/c1-17-13-19(15-22(25(17)33-5)27(31)35-7)21(11-9-10-12-24(30)29(3)4)20-14-18(2)26(34-6)23(16-20)28(32)36-8/h11,13-16H,9-10,12H2,1-8H3
InChIKeyZKYNQXWZCSUVDN-UHFFFAOYSA-N
XLogP4.58
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-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]hept-1-en-1-yl}-3-methylbenzoate
CID 396360
Methyl 6,6-bis[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]hex-5-enoate
CID 396512
Methyl 5-{6-ethoxy-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-6-oxohex-1-en-1-yl}-2-methoxy-3-methylbenzoate
CID 503121
Methyl 3-chloro-5-{1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-5-(dimethylcarbamoyl)pent-1-en-1-yl}-2-methoxybenzoate
CID 503129
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-4-[(methoxycarbonyl)amino]but-1-en-1-yl}-3-methylbenzoate
CID 503142
Methyl 5-{4-[(ethoxycarbonyl)amino]-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]but-1-en-1-yl}-2-methoxy-3-methylbenzoate
CID 503145
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]-4-{[(2-methylpropoxy)carbonyl]amino}but-1-en-1-yl}-3-methylbenzoate
CID 503155
Dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate)
CID 3009421
Methyl 2-methoxy-5-{1-[4-methoxy-3-(methoxycarbonyl)phenyl]hept-1-en-1-yl}benzoate
CID 392892
5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)benzoic acid
CID 10786096
Methyl 3-fluoro-5-{1-[3-fluoro-4-methoxy-5-(methoxycarbonyl)phenyl]hept-1-en-1-yl}-2-methoxybenzoate
CID 396477
Propyl 6,6-bis[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]hex-5-enoate
CID 503124

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 503130) is methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.
What is the InChIKey of methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is ZKYNQXWZCSUVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO7/c1-17-13-19(15-22(25(17)33-5)27(31)35-7)21(11-9-10-12-24(30)29(3)4)20-14-18(2)26(34-6)23(16-20)28(32)36-8/h11,13-16H,9-10,12H2,1-8H3.
What are the key properties of methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 497.59 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 503130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).