bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate

C31H32N2O3 — CID 90425314

IUPACbis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate
SMILESCCCc1ccc(Cc2cccnc2OC(=O)Oc2ncccc2Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C31H32N2O3/c1-3-7-23-11-15-25(16-12-23)21-27-9-5-19-32-29(27)35-31(34)36-30-28(10-6-20-33-30)22-26-17-13-24(8-4-2)14-18-26/h5-6,9-20H,3-4,7-8,21-22H2,1-2H3
InChIKeyPSSCZVJRWAOZAU-UHFFFAOYSA-N
MW480.61 g/mol
LogP7.14
Rot. Bonds10

About bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate

bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate (PubChem CID 90425314) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate.

Molecular Properties

Compound Namebis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate
PubChem CID90425314
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Namebis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate
SMILESCCCc1ccc(Cc2cccnc2OC(=O)Oc2ncccc2Cc2ccc(CCC)cc2)cc1
InChIInChI=1S/C31H32N2O3/c1-3-7-23-11-15-25(16-12-23)21-27-9-5-19-32-29(27)35-31(34)36-30-28(10-6-20-33-30)22-26-17-13-24(8-4-2)14-18-26/h5-6,9-20H,3-4,7-8,21-22H2,1-2H3
InChIKeyPSSCZVJRWAOZAU-UHFFFAOYSA-N
XLogP7.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis[3-[[4-(2-fluorophenyl)phenyl]methyl]-2-pyridinyl] carbonate
CID 90425883
3-[(4-propylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63075184
2-(4-butylphenyl)-N-[(2-methoxy-3-pyridinyl)methyl]acetamide
CID 37485449
[3-[(Z)-non-3-enyl]-2-pyridinyl] hydrogen carbonate
CID 90424699
[3-(3-aminopropyl)-2-pyridinyl] acetate
CID 174988941
ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate
CID 70494969
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
bis(2-propylphenyl) carbonate
CID 66781525
[3-[[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methyl]-2-pyridinyl] hydrogen carbonate
CID 118915457
1-(2-ethoxy-3-pyridinyl)propan-2-one
CID 83875082
(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696035
1-(4-propylphenyl)propan-2-one
CID 82490574

Frequently Asked Questions

What is the IUPAC name of bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate?
The IUPAC name of bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate (CID 90425314) is bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate.
What is the SMILES notation for bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate?
The canonical SMILES for bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate is CCCc1ccc(Cc2cccnc2OC(=O)Oc2ncccc2Cc2ccc(CCC)cc2)cc1.
What is the InChIKey of bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate?
The InChIKey is PSSCZVJRWAOZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-3-7-23-11-15-25(16-12-23)21-27-9-5-19-32-29(27)35-31(34)36-30-28(10-6-20-33-30)22-26-17-13-24(8-4-2)14-18-26/h5-6,9-20H,3-4,7-8,21-22H2,1-2H3.
What are the key properties of bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate?
bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate has a molecular weight of 480.61 g/mol, XLogP of 7.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(4-propylphenyl)methyl]-2-pyridinyl] carbonate is sourced from PubChem (CID 90425314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).