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

C18H18F2N4O4 — CID 126510511

IUPAC1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H18F2N4O4/c1-3-11-9-12(25)7-8-15(11)27-10-13-14(24-18(26)23(2)21-22-24)5-4-6-16(13)28-17(19)20/h4-9,17,25H,3,10H2,1-2H3
InChIKeyBXPNGBLXVCTUOP-UHFFFAOYSA-N
MW392.36 g/mol
LogP2.41
Rot. Bonds7

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

1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 126510511) has the molecular formula C18H18F2N4O4 and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID126510511
Molecular FormulaC18H18F2N4O4
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCc1cc(O)ccc1OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C18H18F2N4O4/c1-3-11-9-12(25)7-8-15(11)27-10-13-14(24-18(26)23(2)21-22-24)5-4-6-16(13)28-17(19)20/h4-9,17,25H,3,10H2,1-2H3
InChIKeyBXPNGBLXVCTUOP-UHFFFAOYSA-N
XLogP2.41
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 126510511) is 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is CCc1cc(O)ccc1OCc1c(OC(F)F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is BXPNGBLXVCTUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O4/c1-3-11-9-12(25)7-8-15(11)27-10-13-14(24-18(26)23(2)21-22-24)5-4-6-16(13)28-17(19)20/h4-9,17,25H,3,10H2,1-2H3.
What are the key properties of 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 392.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 126510511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).