6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one

C21H18ClN5O2 — CID 54309672

IUPAC6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one
SMILESO=c1cccc(-n2nnc(CCc3cc(Cl)ccc3OCc3ccccc3)n2)[nH]1
InChIInChI=1S/C21H18ClN5O2/c22-17-10-11-18(29-14-15-5-2-1-3-6-15)16(13-17)9-12-19-24-26-27(25-19)20-7-4-8-21(28)23-20/h1-8,10-11,13H,9,12,14H2,(H,23,28)
InChIKeySJZYMMHAUNRSPZ-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.37
Rot. Bonds7

About 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one

6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one (PubChem CID 54309672) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one
PubChem CID54309672
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one
SMILESO=c1cccc(-n2nnc(CCc3cc(Cl)ccc3OCc3ccccc3)n2)[nH]1
InChIInChI=1S/C21H18ClN5O2/c22-17-10-11-18(29-14-15-5-2-1-3-6-15)16(13-17)9-12-19-24-26-27(25-19)20-7-4-8-21(28)23-20/h1-8,10-11,13H,9,12,14H2,(H,23,28)
InChIKeySJZYMMHAUNRSPZ-UHFFFAOYSA-N
XLogP3.37
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-1-(tetrazol-2-yl)pyridin-2-one
CID 70346283
4-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 67659151
N-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]formamide
CID 174489903
2-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]benzonitrile
CID 67658901
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
1-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]tetrazole-1,5-diamine
CID 4727407
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552
1-(5-chloro-2-phenylmethoxyphenyl)propan-2-one;hydrochloride
CID 172689166
[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanamine
CID 107041085
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401
3-chloro-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]benzamide
CID 23019932

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one (CID 54309672) is 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one is O=c1cccc(-n2nnc(CCc3cc(Cl)ccc3OCc3ccccc3)n2)[nH]1.
What is the InChIKey of 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one?
The InChIKey is SJZYMMHAUNRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-17-10-11-18(29-14-15-5-2-1-3-6-15)16(13-17)9-12-19-24-26-27(25-19)20-7-4-8-21(28)23-20/h1-8,10-11,13H,9,12,14H2,(H,23,28).
What are the key properties of 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one?
6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one has a molecular weight of 407.86 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(5-chloro-2-phenylmethoxyphenyl)ethyl]tetrazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 54309672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).