methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate

C24H25Br2NO8 — CID 503143

IUPACmethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)NCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C24H25Br2NO8/c1-31-20-16(22(28)33-3)9-13(11-18(20)25)15(7-6-8-27-24(30)35-5)14-10-17(23(29)34-4)21(32-2)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H,27,30)
InChIKeyUVTOIVGNZXUPIG-UHFFFAOYSA-N
MW615.27 g/mol
LogP4.98
Rot. Bonds9

About methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate

methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate (PubChem CID 503143) has the molecular formula C24H25Br2NO8 and a molecular weight of 615.27 g/mol. Its IUPAC name is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate
PubChem CID503143
Molecular FormulaC24H25Br2NO8
Molecular Weight615.27 g/mol
Exact Mass612.99
IUPAC Namemethyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)NCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIInChI=1S/C24H25Br2NO8/c1-31-20-16(22(28)33-3)9-13(11-18(20)25)15(7-6-8-27-24(30)35-5)14-10-17(23(29)34-4)21(32-2)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H,27,30)
InChIKeyUVTOIVGNZXUPIG-UHFFFAOYSA-N
XLogP4.98
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.27
LogP ≤ 54.98
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 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate (CID 503143) is methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate is COC(=O)NCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate?
The InChIKey is UVTOIVGNZXUPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2NO8/c1-31-20-16(22(28)33-3)9-13(11-18(20)25)15(7-6-8-27-24(30)35-5)14-10-17(23(29)34-4)21(32-2)19(26)12-14/h7,9-12H,6,8H2,1-5H3,(H,27,30).
What are the key properties of methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate?
methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate has a molecular weight of 615.27 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[1-(3-bromo-4-methoxy-5-methoxycarbonylphenyl)-4-(methoxycarbonylamino)but-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).