2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine

C30H35ClF2N2O5 — CID 156855694

IUPAC2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine
SMILESCNC.CNCc1c(Oc2ccccc2)cc(F)c(Cl)c1-c1c(C=O)ccc(OCCOC2CCCCO2)c1F
InChIInChI=1S/C28H28ClF2NO5.C2H7N/c1-32-16-20-23(37-19-7-3-2-4-8-19)15-21(30)27(29)26(20)25-18(17-33)10-11-22(28(25)31)34-13-14-36-24-9-5-6-12-35-24;1-3-2/h2-4,7-8,10-11,15,17,24,32H,5-6,9,12-14,16H2,1H3;3H,1-2H3
InChIKeyMULOMFUZYWNSNL-UHFFFAOYSA-N
MW577.07 g/mol
LogP6.37
Rot. Bonds11

About 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine

2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine (PubChem CID 156855694) has the molecular formula C30H35ClF2N2O5 and a molecular weight of 577.07 g/mol. Its IUPAC name is 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine.

Molecular Properties

Compound Name2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine
PubChem CID156855694
Molecular FormulaC30H35ClF2N2O5
Molecular Weight577.07 g/mol
Exact Mass576.22
IUPAC Name2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine
SMILESCNC.CNCc1c(Oc2ccccc2)cc(F)c(Cl)c1-c1c(C=O)ccc(OCCOC2CCCCO2)c1F
InChIInChI=1S/C28H28ClF2NO5.C2H7N/c1-32-16-20-23(37-19-7-3-2-4-8-19)15-21(30)27(29)26(20)25-18(17-33)10-11-22(28(25)31)34-13-14-36-24-9-5-6-12-35-24;1-3-2/h2-4,7-8,10-11,15,17,24,32H,5-6,9,12-14,16H2,1H3;3H,1-2H3
InChIKeyMULOMFUZYWNSNL-UHFFFAOYSA-N
XLogP6.37
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.07
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine?
The IUPAC name of 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine (CID 156855694) is 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine.
What is the SMILES notation for 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine?
The canonical SMILES for 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine is CNC.CNCc1c(Oc2ccccc2)cc(F)c(Cl)c1-c1c(C=O)ccc(OCCOC2CCCCO2)c1F.
What is the InChIKey of 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine?
The InChIKey is MULOMFUZYWNSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2NO5.C2H7N/c1-32-16-20-23(37-19-7-3-2-4-8-19)15-21(30)27(29)26(20)25-18(17-33)10-11-22(28(25)31)34-13-14-36-24-9-5-6-12-35-24;1-3-2/h2-4,7-8,10-11,15,17,24,32H,5-6,9,12-14,16H2,1H3;3H,1-2H3.
What are the key properties of 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine?
2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine has a molecular weight of 577.07 g/mol, XLogP of 6.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-fluoro-6-(methylaminomethyl)-5-phenoxyphenyl]-3-fluoro-4-[2-(oxan-2-yloxy)ethoxy]benzaldehyde;N-methylmethanamine is sourced from PubChem (CID 156855694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).