2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid

C23H19ClN2O3 — CID 10150866

IUPAC2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)n1
InChIInChI=1S/C23H19ClN2O3/c24-16-9-10-21(29-14-15-5-2-1-3-6-15)19(13-16)17-7-4-8-18(17)22-25-12-11-20(26-22)23(27)28/h1-3,5-6,9-13H,4,7-8,14H2,(H,27,28)
InChIKeyHNQXXCLLKSAENB-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.50
Rot. Bonds6

About 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid

2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 10150866) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
PubChem CID10150866
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)n1
InChIInChI=1S/C23H19ClN2O3/c24-16-9-10-21(29-14-15-5-2-1-3-6-15)19(13-16)17-7-4-8-18(17)22-25-12-11-20(26-22)23(27)28/h1-3,5-6,9-13H,4,7-8,14H2,(H,27,28)
InChIKeyHNQXXCLLKSAENB-UHFFFAOYSA-N
XLogP5.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid (CID 10150866) is 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)n1.
What is the InChIKey of 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is HNQXXCLLKSAENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c24-16-9-10-21(29-14-15-5-2-1-3-6-15)19(13-16)17-7-4-8-18(17)22-25-12-11-20(26-22)23(27)28/h1-3,5-6,9-13H,4,7-8,14H2,(H,27,28).
What are the key properties of 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid?
2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 406.87 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 10150866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).