(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid

C27H38N2O4 — CID 67681713

IUPAC(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
SMILESCCCOCCCCOc1cnc(-c2ccc(CCCCCCC/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C27H38N2O4/c1-2-18-32-19-10-11-20-33-25-21-28-27(29-22-25)24-16-14-23(15-17-24)12-8-6-4-3-5-7-9-13-26(30)31/h9,13-17,21-22H,2-8,10-12,18-20H2,1H3,(H,30,31)/b13-9+
InChIKeyWXFCBWIZTRNSDV-UKTHLTGXSA-N
MW454.61 g/mol
LogP6.25
Rot. Bonds18

About (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid

(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid (PubChem CID 67681713) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid.

Molecular Properties

Compound Name(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
PubChem CID67681713
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
SMILESCCCOCCCCOc1cnc(-c2ccc(CCCCCCC/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C27H38N2O4/c1-2-18-32-19-10-11-20-33-25-21-28-27(29-22-25)24-16-14-23(15-17-24)12-8-6-4-3-5-7-9-13-26(30)31/h9,13-17,21-22H,2-8,10-12,18-20H2,1H3,(H,30,31)/b13-9+
InChIKeyWXFCBWIZTRNSDV-UKTHLTGXSA-N
XLogP6.25
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
CID 67681627
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254
5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017238
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674
10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
CID 54551440
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413

Frequently Asked Questions

What is the IUPAC name of (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid?
The IUPAC name of (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid (CID 67681713) is (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid.
What is the SMILES notation for (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid?
The canonical SMILES for (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid is CCCOCCCCOc1cnc(-c2ccc(CCCCCCC/C=C/C(=O)O)cc2)nc1.
What is the InChIKey of (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid?
The InChIKey is WXFCBWIZTRNSDV-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-2-18-32-19-10-11-20-33-25-21-28-27(29-22-25)24-16-14-23(15-17-24)12-8-6-4-3-5-7-9-13-26(30)31/h9,13-17,21-22H,2-8,10-12,18-20H2,1H3,(H,30,31)/b13-9+.
What are the key properties of (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid?
(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid has a molecular weight of 454.61 g/mol, XLogP of 6.25, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid is sourced from PubChem (CID 67681713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).