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

C27H33NO8 — CID 503145

IUPACmethyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C27H33NO8/c1-8-36-27(31)28-11-9-10-20(18-12-16(2)23(32-4)21(14-18)25(29)34-6)19-13-17(3)24(33-5)22(15-19)26(30)35-7/h10,12-15H,8-9,11H2,1-7H3,(H,28,31)
InChIKeyXUFHONRNCGYDSD-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.46
Rot. Bonds10

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

methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 503145) has the molecular formula C27H33NO8 and a molecular weight of 499.56 g/mol. Its IUPAC name is methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID503145
Molecular FormulaC27H33NO8
Molecular Weight499.56 g/mol
Exact Mass499.22
IUPAC Namemethyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCCOC(=O)NCCC=C(c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C27H33NO8/c1-8-36-27(31)28-11-9-10-20(18-12-16(2)23(32-4)21(14-18)25(29)34-6)19-13-17(3)24(33-5)22(15-19)26(30)35-7/h10,12-15H,8-9,11H2,1-7H3,(H,28,31)
InChIKeyXUFHONRNCGYDSD-UHFFFAOYSA-N
XLogP4.46
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.46
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate (CID 503145) is methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate is CCOC(=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 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is XUFHONRNCGYDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO8/c1-8-36-27(31)28-11-9-10-20(18-12-16(2)23(32-4)21(14-18)25(29)34-6)19-13-17(3)24(33-5)22(15-19)26(30)35-7/h10,12-15H,8-9,11H2,1-7H3,(H,28,31).
What are the key properties of methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 499.56 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(ethoxycarbonylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)but-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 503145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).