4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol

C30H27ClN2O2 — CID 142782368

IUPAC4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCCNCc1ccc(O)cc1
InChIInChI=1S/C30H27ClN2O2/c1-22-19-23(3-12-28-13-9-26(21-33-28)25-7-10-27(31)11-8-25)6-16-30(22)35-18-2-17-32-20-24-4-14-29(34)15-5-24/h4-11,13-16,19,21,32,34H,2,17-18,20H2,1H3
InChIKeyHACZEEFKOVLKCI-UHFFFAOYSA-N
MW483.01 g/mol
LogP6.37
Rot. Bonds8

About 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol

4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol (PubChem CID 142782368) has the molecular formula C30H27ClN2O2 and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol
PubChem CID142782368
Molecular FormulaC30H27ClN2O2
Molecular Weight483.01 g/mol
Exact Mass482.18
IUPAC Name4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCCNCc1ccc(O)cc1
InChIInChI=1S/C30H27ClN2O2/c1-22-19-23(3-12-28-13-9-26(21-33-28)25-7-10-27(31)11-8-25)6-16-30(22)35-18-2-17-32-20-24-4-14-29(34)15-5-24/h4-11,13-16,19,21,32,34H,2,17-18,20H2,1H3
InChIKeyHACZEEFKOVLKCI-UHFFFAOYSA-N
XLogP6.37
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine
CID 69055446
N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 10482177
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclopentylpropan-1-amine
CID 69065044
(1R,5S)-8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 11496800
N-[[4-[[2-[4-[2-(4-chlorophenyl)ethynyl]-2-methylphenoxy]ethylamino]methyl]phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 10481151
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]-1-cyclohexyl-1-cyclopropylpropan-1-amine
CID 69057529
N-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-N-(cyclopropylmethyl)cyclopentanamine
CID 11656014
8-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 73022289
tert-butyl N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-methylpiperidin-4-yl]carbamate
CID 141232903
N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
CID 59835756
3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-ethenylphenoxy]propane-1-sulfonic acid
CID 91463858
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenyl]ethanol
CID 69057844

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol?
The IUPAC name of 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol (CID 142782368) is 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol.
What is the SMILES notation for 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol?
The canonical SMILES for 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCCNCc1ccc(O)cc1.
What is the InChIKey of 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol?
The InChIKey is HACZEEFKOVLKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O2/c1-22-19-23(3-12-28-13-9-26(21-33-28)25-7-10-27(31)11-8-25)6-16-30(22)35-18-2-17-32-20-24-4-14-29(34)15-5-24/h4-11,13-16,19,21,32,34H,2,17-18,20H2,1H3.
What are the key properties of 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol?
4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol has a molecular weight of 483.01 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]propylamino]methyl]phenol is sourced from PubChem (CID 142782368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).