(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid

C30H44N2O4 — CID 67681627

IUPAC(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
SMILESCCCCCOCCCCOc1cnc(-c2ccc(CCCCCCCC/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C30H44N2O4/c1-2-3-12-21-35-22-13-14-23-36-28-24-31-30(32-25-28)27-19-17-26(18-20-27)15-10-8-6-4-5-7-9-11-16-29(33)34/h11,16-20,24-25H,2-10,12-15,21-23H2,1H3,(H,33,34)/b16-11+
InChIKeyWSKYVGOJQVWFGL-LFIBNONCSA-N
MW496.69 g/mol
LogP7.42
Rot. Bonds21

About (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid

(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid (PubChem CID 67681627) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid.

Molecular Properties

Compound Name(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
PubChem CID67681627
Molecular FormulaC30H44N2O4
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
SMILESCCCCCOCCCCOc1cnc(-c2ccc(CCCCCCCC/C=C/C(=O)O)cc2)nc1
InChIInChI=1S/C30H44N2O4/c1-2-3-12-21-35-22-13-14-23-36-28-24-31-30(32-25-28)27-19-17-26(18-20-27)15-10-8-6-4-5-7-9-11-16-29(33)34/h11,16-20,24-25H,2-10,12-15,21-23H2,1H3,(H,33,34)/b16-11+
InChIKeyWSKYVGOJQVWFGL-LFIBNONCSA-N
XLogP7.42
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.42
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)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
CID 67681713
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
CID 54551440
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016

Frequently Asked Questions

What is the IUPAC name of (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid?
The IUPAC name of (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid (CID 67681627) is (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid.
What is the SMILES notation for (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid?
The canonical SMILES for (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid is CCCCCOCCCCOc1cnc(-c2ccc(CCCCCCCC/C=C/C(=O)O)cc2)nc1.
What is the InChIKey of (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid?
The InChIKey is WSKYVGOJQVWFGL-LFIBNONCSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-2-3-12-21-35-22-13-14-23-36-28-24-31-30(32-25-28)27-19-17-26(18-20-27)15-10-8-6-4-5-7-9-11-16-29(33)34/h11,16-20,24-25H,2-10,12-15,21-23H2,1H3,(H,33,34)/b16-11+.
What are the key properties of (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid?
(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid has a molecular weight of 496.69 g/mol, XLogP of 7.42, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid is sourced from PubChem (CID 67681627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).