1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C23H21ClN4O3 — CID 118049208

IUPAC1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN4O3/c1-16-5-3-8-22(28-23(29)27(2)25-26-28)21(16)15-31-20-7-4-6-19(13-20)30-14-17-9-11-18(24)12-10-17/h3-13H,14-15H2,1-2H3
InChIKeyOLXQDSGDMBXWBL-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.09
Rot. Bonds7

About 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118049208) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118049208
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cccc(-n2nnn(C)c2=O)c1COc1cccc(OCc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN4O3/c1-16-5-3-8-22(28-23(29)27(2)25-26-28)21(16)15-31-20-7-4-6-19(13-20)30-14-17-9-11-18(24)12-10-17/h3-13H,14-15H2,1-2H3
InChIKeyOLXQDSGDMBXWBL-UHFFFAOYSA-N
XLogP4.09
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118049208) is 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cccc(-n2nnn(C)c2=O)c1COc1cccc(OCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is OLXQDSGDMBXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-16-5-3-8-22(28-23(29)27(2)25-26-28)21(16)15-31-20-7-4-6-19(13-20)30-14-17-9-11-18(24)12-10-17/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 436.90 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118049208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).