3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid

C41H54FN3O4 — CID 142999578

IUPAC3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid
SMILESC=C(c1ccc(OCc2cc(N3CCCC3)ccc2N2CCCOCC2)c(F)c1)N(C)c1cc(C(=O)O)ccc1CCCCCCCCC
InChIInChI=1S/C41H54FN3O4/c1-4-5-6-7-8-9-10-14-32-15-16-34(41(46)47)29-39(32)43(3)31(2)33-17-20-40(37(42)28-33)49-30-35-27-36(44-21-11-12-22-44)18-19-38(35)45-23-13-25-48-26-24-45/h15-20,27-29H,2,4-14,21-26,30H2,1,3H3,(H,46,47)
InChIKeyDPKGARJYHIQGAR-UHFFFAOYSA-N
MW671.90 g/mol
LogP9.33
Rot. Bonds17

About 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid

3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid (PubChem CID 142999578) has the molecular formula C41H54FN3O4 and a molecular weight of 671.90 g/mol. Its IUPAC name is 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid.

Molecular Properties

Compound Name3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid
PubChem CID142999578
Molecular FormulaC41H54FN3O4
Molecular Weight671.90 g/mol
Exact Mass671.41
IUPAC Name3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid
SMILESC=C(c1ccc(OCc2cc(N3CCCC3)ccc2N2CCCOCC2)c(F)c1)N(C)c1cc(C(=O)O)ccc1CCCCCCCCC
InChIInChI=1S/C41H54FN3O4/c1-4-5-6-7-8-9-10-14-32-15-16-34(41(46)47)29-39(32)43(3)31(2)33-17-20-40(37(42)28-33)49-30-35-27-36(44-21-11-12-22-44)18-19-38(35)45-23-13-25-48-26-24-45/h15-20,27-29H,2,4-14,21-26,30H2,1,3H3,(H,46,47)
InChIKeyDPKGARJYHIQGAR-UHFFFAOYSA-N
XLogP9.33
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.90
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid?
The IUPAC name of 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid (CID 142999578) is 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid.
What is the SMILES notation for 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid?
The canonical SMILES for 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid is C=C(c1ccc(OCc2cc(N3CCCC3)ccc2N2CCCOCC2)c(F)c1)N(C)c1cc(C(=O)O)ccc1CCCCCCCCC.
What is the InChIKey of 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid?
The InChIKey is DPKGARJYHIQGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54FN3O4/c1-4-5-6-7-8-9-10-14-32-15-16-34(41(46)47)29-39(32)43(3)31(2)33-17-20-40(37(42)28-33)49-30-35-27-36(44-21-11-12-22-44)18-19-38(35)45-23-13-25-48-26-24-45/h15-20,27-29H,2,4-14,21-26,30H2,1,3H3,(H,46,47).
What are the key properties of 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid?
3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid has a molecular weight of 671.90 g/mol, XLogP of 9.33, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-fluoro-4-[[2-(1,4-oxazepan-4-yl)-5-pyrrolidin-1-ylphenyl]methoxy]phenyl]ethenyl-methylamino]-4-nonylbenzoic acid is sourced from PubChem (CID 142999578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).