4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol

C30H35BrN2O2 — CID 70091941

IUPAC4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
SMILESOc1ccc(Cc2ccc(CN3CCCC3)c(Br)c2)c(-c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C30H35BrN2O2/c31-30-20-23(5-6-26(30)22-33-15-3-4-16-33)19-25-7-10-27(34)21-29(25)24-8-11-28(12-9-24)35-18-17-32-13-1-2-14-32/h5-12,20-21,34H,1-4,13-19,22H2
InChIKeyDVMRJOMMNHZUHB-UHFFFAOYSA-N
MW535.53 g/mol
LogP6.48
Rot. Bonds9

About 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol

4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol (PubChem CID 70091941) has the molecular formula C30H35BrN2O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol.

Molecular Properties

Compound Name4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
PubChem CID70091941
Molecular FormulaC30H35BrN2O2
Molecular Weight535.53 g/mol
Exact Mass534.19
IUPAC Name4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
SMILESOc1ccc(Cc2ccc(CN3CCCC3)c(Br)c2)c(-c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C30H35BrN2O2/c31-30-20-23(5-6-26(30)22-33-15-3-4-16-33)19-25-7-10-27(34)21-29(25)24-8-11-28(12-9-24)35-18-17-32-13-1-2-14-32/h5-12,20-21,34H,1-4,13-19,22H2
InChIKeyDVMRJOMMNHZUHB-UHFFFAOYSA-N
XLogP6.48
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol
CID 21182692
4-[[2-bromo-4-[[6-methoxy-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]methyl]morpholine
CID 21182859
4-[[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethyl)phenyl]phenol
CID 70094550
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
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2-[4-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazin-1-yl]ethanol
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6-(3-hydroxy-4-methylphenyl)-5-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]naphthalen-2-ol
CID 18182697
6-(4-hydroxyphenyl)-5-[[4-(4-pyrrolidin-1-ylbutoxy)phenyl]methyl]naphthalen-2-ol
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4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzene-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
The IUPAC name of 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol (CID 70091941) is 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol.
What is the SMILES notation for 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
The canonical SMILES for 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol is Oc1ccc(Cc2ccc(CN3CCCC3)c(Br)c2)c(-c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
The InChIKey is DVMRJOMMNHZUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O2/c31-30-20-23(5-6-26(30)22-33-15-3-4-16-33)19-25-7-10-27(34)21-29(25)24-8-11-28(12-9-24)35-18-17-32-13-1-2-14-32/h5-12,20-21,34H,1-4,13-19,22H2.
What are the key properties of 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol?
4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol has a molecular weight of 535.53 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol is sourced from PubChem (CID 70091941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).