1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate

C32H50N2O2 — CID 54146952

IUPAC1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
SMILESCCCCCCCCCc1ccc(C(CC)OC(=O)c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C32H50N2O2/c1-4-7-9-11-13-15-17-19-27-21-23-29(24-22-27)30(6-3)36-32(35)31-33-25-28(26-34-31)20-18-16-14-12-10-8-5-2/h21-26,30H,4-20H2,1-3H3
InChIKeyOFAWYKIVOBYLCV-UHFFFAOYSA-N
MW494.76 g/mol
LogP9.37
Rot. Bonds20

About 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate

1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate (PubChem CID 54146952) has the molecular formula C32H50N2O2 and a molecular weight of 494.76 g/mol. Its IUPAC name is 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate.

Molecular Properties

Compound Name1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
PubChem CID54146952
Molecular FormulaC32H50N2O2
Molecular Weight494.76 g/mol
Exact Mass494.39
IUPAC Name1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
SMILESCCCCCCCCCc1ccc(C(CC)OC(=O)c2ncc(CCCCCCCCC)cn2)cc1
InChIInChI=1S/C32H50N2O2/c1-4-7-9-11-13-15-17-19-27-21-23-29(24-22-27)30(6-3)36-32(35)31-33-25-28(26-34-31)20-18-16-14-12-10-8-5-2/h21-26,30H,4-20H2,1-3H3
InChIKeyOFAWYKIVOBYLCV-UHFFFAOYSA-N
XLogP9.37
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
CID 54438847
1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
CID 54138721
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
1-(1-methoxypropyl)-4-octylbenzene
CID 123387673
(4-decoxy-2,3-difluorophenyl) 5-heptylpyrimidine-2-carboxylate
CID 139775927
1-(4-ethylphenyl)propyl 2-cyano-4-pentylbenzoate
CID 54061012
1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
CID 54404893
1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate
CID 54110715
diethyl 2-(4-hexylphenyl)propanedioate
CID 12924928
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056

Frequently Asked Questions

What is the IUPAC name of 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate?
The IUPAC name of 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate (CID 54146952) is 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate.
What is the SMILES notation for 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate?
The canonical SMILES for 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate is CCCCCCCCCc1ccc(C(CC)OC(=O)c2ncc(CCCCCCCCC)cn2)cc1.
What is the InChIKey of 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate?
The InChIKey is OFAWYKIVOBYLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O2/c1-4-7-9-11-13-15-17-19-27-21-23-29(24-22-27)30(6-3)36-32(35)31-33-25-28(26-34-31)20-18-16-14-12-10-8-5-2/h21-26,30H,4-20H2,1-3H3.
What are the key properties of 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate?
1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate has a molecular weight of 494.76 g/mol, XLogP of 9.37, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate is sourced from PubChem (CID 54146952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).