1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one

C16H13ClF2N4O4 — CID 126510603

IUPAC1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)F)c2COc2ccc(O)cc2Cl)c1=O
InChIInChI=1S/C16H13ClF2N4O4/c1-22-16(25)23(21-20-22)12-3-2-4-13(27-15(18)19)10(12)8-26-14-6-5-9(24)7-11(14)17/h2-7,15,24H,8H2,1H3
InChIKeyCKFVBXJBKRHWJX-UHFFFAOYSA-N
MW398.75 g/mol
LogP2.51
Rot. Bonds6

About 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one

1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one (PubChem CID 126510603) has the molecular formula C16H13ClF2N4O4 and a molecular weight of 398.75 g/mol. Its IUPAC name is 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
PubChem CID126510603
Molecular FormulaC16H13ClF2N4O4
Molecular Weight398.75 g/mol
Exact Mass398.06
IUPAC Name1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(OC(F)F)c2COc2ccc(O)cc2Cl)c1=O
InChIInChI=1S/C16H13ClF2N4O4/c1-22-16(25)23(21-20-22)12-3-2-4-13(27-15(18)19)10(12)8-26-14-6-5-9(24)7-11(14)17/h2-7,15,24H,8H2,1H3
InChIKeyCKFVBXJBKRHWJX-UHFFFAOYSA-N
XLogP2.51
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one (CID 126510603) is 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(OC(F)F)c2COc2ccc(O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
The InChIKey is CKFVBXJBKRHWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2N4O4/c1-22-16(25)23(21-20-22)12-3-2-4-13(27-15(18)19)10(12)8-26-14-6-5-9(24)7-11(14)17/h2-7,15,24H,8H2,1H3.
What are the key properties of 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one?
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one has a molecular weight of 398.75 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126510603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).