2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid

C21H17F6NO3 — CID 175569158

IUPAC2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
SMILESC=CC(Cc1ccc(OC)cc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H17F6NO3/c1-3-13(19(29)30)8-14-4-5-17(31-2)10-18(14)28-11-12-6-15(20(22,23)24)9-16(7-12)21(25,26)27/h3-7,9-11,13H,1,8H2,2H3,(H,29,30)/b28-11+
InChIKeyHOWNDXMLRPHGKV-IPBVOBEMSA-N
MW445.36 g/mol
LogP5.91
Rot. Bonds7

About 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid

2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid (PubChem CID 175569158) has the molecular formula C21H17F6NO3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid.

Molecular Properties

Compound Name2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
PubChem CID175569158
Molecular FormulaC21H17F6NO3
Molecular Weight445.36 g/mol
Exact Mass445.11
IUPAC Name2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid
SMILESC=CC(Cc1ccc(OC)cc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H17F6NO3/c1-3-13(19(29)30)8-14-4-5-17(31-2)10-18(14)28-11-12-6-15(20(22,23)24)9-16(7-12)21(25,26)27/h3-7,9-11,13H,1,8H2,2H3,(H,29,30)/b28-11+
InChIKeyHOWNDXMLRPHGKV-IPBVOBEMSA-N
XLogP5.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid?
The IUPAC name of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid (CID 175569158) is 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid.
What is the SMILES notation for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid?
The canonical SMILES for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid is C=CC(Cc1ccc(OC)cc1/N=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid?
The InChIKey is HOWNDXMLRPHGKV-IPBVOBEMSA-N. The full InChI is InChI=1S/C21H17F6NO3/c1-3-13(19(29)30)8-14-4-5-17(31-2)10-18(14)28-11-12-6-15(20(22,23)24)9-16(7-12)21(25,26)27/h3-7,9-11,13H,1,8H2,2H3,(H,29,30)/b28-11+.
What are the key properties of 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid?
2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid has a molecular weight of 445.36 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]methyl]but-3-enoic acid is sourced from PubChem (CID 175569158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).