methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate

C26H31NO8 — CID 503142

IUPACmethyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C26H31NO8/c1-15-11-17(13-20(22(15)31-3)24(28)33-5)19(9-8-10-27-26(30)35-7)18-12-16(2)23(32-4)21(14-18)25(29)34-6/h9,11-14H,8,10H2,1-7H3,(H,27,30)
InChIKeySDNMTFBPQADSSB-UHFFFAOYSA-N
MW485.53 g/mol
LogP4.07
Rot. Bonds9

About methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate (PubChem CID 503142) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate
PubChem CID503142
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Namemethyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate
SMILESCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C26H31NO8/c1-15-11-17(13-20(22(15)31-3)24(28)33-5)19(9-8-10-27-26(30)35-7)18-12-16(2)23(32-4)21(14-18)25(29)34-6/h9,11-14H,8,10H2,1-7H3,(H,27,30)
InChIKeySDNMTFBPQADSSB-UHFFFAOYSA-N
XLogP4.07
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
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-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate with MolForge

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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-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-4-[(methoxycarbonyl)amino]but-1-en-1-yl}-2-methoxybenzoate
CID 503143
Methyl 3-chloro-5-{1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-4-[(ethoxycarbonyl)amino]but-1-en-1-yl}-2-methoxybenzoate
CID 503144
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
Methyl 3-chloro-5-{1-[3-chloro-4-methoxy-5-(methoxycarbonyl)phenyl]-6-[(ethylcarbamoyl)oxy]hex-1-en-1-yl}-2-methoxybenzoate
CID 395770
Propyl 6,6-bis[3-methyl-4-methoxy-5-(methoxycarbonyl)phenyl]hex-5-enoate
CID 503124
Methyl 5-[5-(dimethylcarbamoyl)-1-[4-methoxy-3-(methoxycarbonyl)-5-methylphenyl]pent-1-en-1-yl]-2-methoxy-3-methylbenzoate
CID 503130

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate (CID 503142) is methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate is COC(=O)NCCC=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-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate?
The InChIKey is SDNMTFBPQADSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO8/c1-15-11-17(13-20(22(15)31-3)24(28)33-5)19(9-8-10-27-26(30)35-7)18-12-16(2)23(32-4)21(14-18)25(29)34-6/h9,11-14H,8,10H2,1-7H3,(H,27,30).
What are the key properties of methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate has a molecular weight of 485.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[4-(methoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 503142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).