2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid

C25H23F2NO2 — CID 68720645

IUPAC2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid
SMILESCCC(=Cc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1F)C(=O)O
InChIInChI=1S/C25H23F2NO2/c1-2-20(25(29)30)13-22-23(26)14-21(15-24(22)27)28(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H,29,30)
InChIKeyYENLDZRWNYXUHC-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.05
Rot. Bonds8

About 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid

2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid (PubChem CID 68720645) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid
PubChem CID68720645
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid
SMILESCCC(=Cc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1F)C(=O)O
InChIInChI=1S/C25H23F2NO2/c1-2-20(25(29)30)13-22-23(26)14-21(15-24(22)27)28(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H,29,30)
InChIKeyYENLDZRWNYXUHC-UHFFFAOYSA-N
XLogP6.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(dibenzylamino)-2,6-dimethylbenzaldehyde
CID 86163610
(2E)-2-[(2,6-dichlorophenyl)methylidene]butanoic acid
CID 90018909
benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate
CID 91171829
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
CID 78145440
[3-(dibenzylamino)-5-methylphenyl] prop-2-enoate
CID 58984002
2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile
CID 163854682
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
N,N-dibenzylaniline
CID 139071697
(3S)-3-[3-(dibenzylamino)phenyl]pentanoic acid
CID 10761896
(2E)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835103
(2Z)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid (CID 68720645) is 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid is CCC(=Cc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1F)C(=O)O.
What is the InChIKey of 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid?
The InChIKey is YENLDZRWNYXUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-2-20(25(29)30)13-22-23(26)14-21(15-24(22)27)28(16-18-9-5-3-6-10-18)17-19-11-7-4-8-12-19/h3-15H,2,16-17H2,1H3,(H,29,30).
What are the key properties of 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid?
2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid has a molecular weight of 407.46 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid is sourced from PubChem (CID 68720645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).