3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

C31H35FN2O4 — CID 12002200

IUPAC3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C31H35FN2O4/c1-21-16-27(38-15-5-14-34-13-4-8-29(34)35)17-22(2)31(21)25-7-3-6-23(18-25)20-33-26-11-9-24(28(32)19-26)10-12-30(36)37/h3,6-7,9,11,16-19,33H,4-5,8,10,12-15,20H2,1-2H3,(H,36,37)
InChIKeyKINNMYMEYKIXDQ-UHFFFAOYSA-N
MW518.63 g/mol
LogP6.13
Rot. Bonds12

About 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 12002200) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID12002200
Molecular FormulaC31H35FN2O4
Molecular Weight518.63 g/mol
Exact Mass518.26
IUPAC Name3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C31H35FN2O4/c1-21-16-27(38-15-5-14-34-13-4-8-29(34)35)17-22(2)31(21)25-7-3-6-23(18-25)20-33-26-11-9-24(28(32)19-26)10-12-30(36)37/h3,6-7,9,11,16-19,33H,4-5,8,10,12-15,20H2,1-2H3,(H,36,37)
InChIKeyKINNMYMEYKIXDQ-UHFFFAOYSA-N
XLogP6.13
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonyl 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 87548793
3-[4-[[3-[4-[2-[ethyl(2-methylpropanoyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157385
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157419
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
3-[4-[[1-[2-(3-chlorophenyl)ethyl]-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368681
ethyl 3-[4-[[3-[4-(2-ethoxyethoxy)-2,3,5,6-tetramethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
CID 23157425
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
1-[3-(2-fluoro-3,5-dimethyl-4-phenylphenoxy)propyl]pyrrolidin-2-one
CID 141398677
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 12002200) is 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is Cc1cc(OCCCN2CCCC2=O)cc(C)c1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is KINNMYMEYKIXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-21-16-27(38-15-5-14-34-13-4-8-29(34)35)17-22(2)31(21)25-7-3-6-23(18-25)20-33-26-11-9-24(28(32)19-26)10-12-30(36)37/h3,6-7,9,11,16-19,33H,4-5,8,10,12-15,20H2,1-2H3,(H,36,37).
What are the key properties of 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 518.63 g/mol, XLogP of 6.13, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[2,6-dimethyl-4-[3-(2-oxopyrrolidin-1-yl)propoxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 12002200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).