2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid

C29H44ClNO9Si — CID 123490259

IUPAC2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid
SMILESC=CC(C)C/C=C/C(=C/c1c(Cl)c(OCOCC)cc(OCOCC)c1C(=O)OCC[Si](C)(C)C)NOCC(=O)O
InChIInChI=1S/C29H44ClNO9Si/c1-8-21(4)12-11-13-22(31-40-18-26(32)33)16-23-27(29(34)37-14-15-41(5,6)7)24(38-19-35-9-2)17-25(28(23)30)39-20-36-10-3/h8,11,13,16-17,21,31H,1,9-10,12,14-15,18-20H2,2-7H3,(H,32,33)/b13-11+,22-16-
InChIKeyLRFBHTXAQWTYJF-YLEGLNDPSA-N
MW614.21 g/mol
LogP6.30
Rot. Bonds21

About 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid

2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid (PubChem CID 123490259) has the molecular formula C29H44ClNO9Si and a molecular weight of 614.21 g/mol. Its IUPAC name is 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid
PubChem CID123490259
Molecular FormulaC29H44ClNO9Si
Molecular Weight614.21 g/mol
Exact Mass613.25
IUPAC Name2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid
SMILESC=CC(C)C/C=C/C(=C/c1c(Cl)c(OCOCC)cc(OCOCC)c1C(=O)OCC[Si](C)(C)C)NOCC(=O)O
InChIInChI=1S/C29H44ClNO9Si/c1-8-21(4)12-11-13-22(31-40-18-26(32)33)16-23-27(29(34)37-14-15-41(5,6)7)24(38-19-35-9-2)17-25(28(23)30)39-20-36-10-3/h8,11,13,16-17,21,31H,1,9-10,12,14-15,18-20H2,2-7H3,(H,32,33)/b13-11+,22-16-
InChIKeyLRFBHTXAQWTYJF-YLEGLNDPSA-N
XLogP6.30
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid?
The IUPAC name of 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid (CID 123490259) is 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid.
What is the SMILES notation for 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid?
The canonical SMILES for 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid is C=CC(C)C/C=C/C(=C/c1c(Cl)c(OCOCC)cc(OCOCC)c1C(=O)OCC[Si](C)(C)C)NOCC(=O)O.
What is the InChIKey of 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid?
The InChIKey is LRFBHTXAQWTYJF-YLEGLNDPSA-N. The full InChI is InChI=1S/C29H44ClNO9Si/c1-8-21(4)12-11-13-22(31-40-18-26(32)33)16-23-27(29(34)37-14-15-41(5,6)7)24(38-19-35-9-2)17-25(28(23)30)39-20-36-10-3/h8,11,13,16-17,21,31H,1,9-10,12,14-15,18-20H2,2-7H3,(H,32,33)/b13-11+,22-16-.
What are the key properties of 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid?
2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid has a molecular weight of 614.21 g/mol, XLogP of 6.30, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1Z,3E)-1-[2-chloro-3,5-bis(ethoxymethoxy)-6-(2-trimethylsilylethoxycarbonyl)phenyl]-6-methylocta-1,3,7-trien-2-yl]amino]oxyacetic acid is sourced from PubChem (CID 123490259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).