2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C48H54N4O4 — CID 91212398

IUPAC2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESC1=CN=C(c2ccc(Cc3ccc(OCC4CCCN4)cc3)cc2)C1.O=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(C3=NC=CC3)cc2)cc1
InChIInChI=1S/C26H30N2O3.C22H24N2O/c29-26(30)6-3-17-28-16-2-4-23(28)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-1-15-27-25;1-3-20(23-13-1)16-25-21-11-7-18(8-12-21)15-17-5-9-19(10-6-17)22-4-2-14-24-22/h1,7-15,23H,2-6,16-19H2,(H,29,30);2,5-12,14,20,23H,1,3-4,13,15-16H2
InChIKeyNRQMKEBCAHHRKK-UHFFFAOYSA-N
MW750.98 g/mol
LogP8.81
Rot. Bonds16

About 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 91212398) has the molecular formula C48H54N4O4 and a molecular weight of 750.98 g/mol. Its IUPAC name is 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID91212398
Molecular FormulaC48H54N4O4
Molecular Weight750.98 g/mol
Exact Mass750.41
IUPAC Name2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESC1=CN=C(c2ccc(Cc3ccc(OCC4CCCN4)cc3)cc2)C1.O=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(C3=NC=CC3)cc2)cc1
InChIInChI=1S/C26H30N2O3.C22H24N2O/c29-26(30)6-3-17-28-16-2-4-23(28)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-1-15-27-25;1-3-20(23-13-1)16-25-21-11-7-18(8-12-21)15-17-5-9-19(10-6-17)22-4-2-14-24-22/h1,7-15,23H,2-6,16-19H2,(H,29,30);2,5-12,14,20,23H,1,3-4,13,15-16H2
InChIKeyNRQMKEBCAHHRKK-UHFFFAOYSA-N
XLogP8.81
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59753054
2-[[4-[(4-iodophenyl)methyl]phenoxy]methyl]-1-methylpyrrolidine;2-[4-[[4-[(1-methylpyrrolidin-2-yl)methoxy]phenyl]methyl]phenyl]-3H-pyrrole;3H-pyrrole;2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;dihydrochloride
CID 157908234
7-[4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]heptyl 3-(16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoate
CID 135428913

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 91212398) is 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is C1=CN=C(c2ccc(Cc3ccc(OCC4CCCN4)cc3)cc2)C1.O=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(C3=NC=CC3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is NRQMKEBCAHHRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3.C22H24N2O/c29-26(30)6-3-17-28-16-2-4-23(28)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-1-15-27-25;1-3-20(23-13-1)16-25-21-11-7-18(8-12-21)15-17-5-9-19(10-6-17)22-4-2-14-24-22/h1,7-15,23H,2-6,16-19H2,(H,29,30);2,5-12,14,20,23H,1,3-4,13,15-16H2.
What are the key properties of 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 750.98 g/mol, XLogP of 8.81, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(pyrrolidin-2-ylmethoxy)phenyl]methyl]phenyl]-3H-pyrrole;4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 91212398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).