3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid

C29H33N3O8 — CID 91549181

IUPAC3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCN(C)C=O
InChIInChI=1S/C29H33N3O8/c1-5-6-7-28-30-15-21(32(28)23-9-8-22(36-3)13-25(23)38-17-31(2)16-33)11-20(29(34)35)10-19-12-26-27(40-18-39-26)14-24(19)37-4/h8-9,11-16H,5-7,10,17-18H2,1-4H3,(H,34,35)
InChIKeyIUFOYNMNWLVNMB-UHFFFAOYSA-N
MW551.60 g/mol
LogP4.10
Rot. Bonds14

About 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid

3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (PubChem CID 91549181) has the molecular formula C29H33N3O8 and a molecular weight of 551.60 g/mol. Its IUPAC name is 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
PubChem CID91549181
Molecular FormulaC29H33N3O8
Molecular Weight551.60 g/mol
Exact Mass551.23
IUPAC Name3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid
SMILESCCCCc1ncc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCN(C)C=O
InChIInChI=1S/C29H33N3O8/c1-5-6-7-28-30-15-21(32(28)23-9-8-22(36-3)13-25(23)38-17-31(2)16-33)11-20(29(34)35)10-19-12-26-27(40-18-39-26)14-24(19)37-4/h8-9,11-16H,5-7,10,17-18H2,1-4H3,(H,34,35)
InChIKeyIUFOYNMNWLVNMB-UHFFFAOYSA-N
XLogP4.10
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The IUPAC name of 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid (CID 91549181) is 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is CCCCc1ncc(C=C(Cc2cc3c(cc2OC)OCO3)C(=O)O)n1-c1ccc(OC)cc1OCN(C)C=O.
What is the InChIKey of 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
The InChIKey is IUFOYNMNWLVNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8/c1-5-6-7-28-30-15-21(32(28)23-9-8-22(36-3)13-25(23)38-17-31(2)16-33)11-20(29(34)35)10-19-12-26-27(40-18-39-26)14-24(19)37-4/h8-9,11-16H,5-7,10,17-18H2,1-4H3,(H,34,35).
What are the key properties of 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid?
3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid has a molecular weight of 551.60 g/mol, XLogP of 4.10, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butyl-3-[2-[[formyl(methyl)amino]methoxy]-4-methoxyphenyl]imidazol-4-yl]-2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 91549181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).