2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate

C20H20F2NO4- — CID 151089345

IUPAC2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate
SMILESCC(C)C(C#N)(C(=O)[O-])C1=CC=C(OC(F)F)C(C)(Oc2ccccc2)C1
InChIInChI=1S/C20H21F2NO4/c1-13(2)20(12-23,17(24)25)14-9-10-16(26-18(21)22)19(3,11-14)27-15-7-5-4-6-8-15/h4-10,13,18H,11H2,1-3H3,(H,24,25)/p-1
InChIKeyMLUICEJUCMZDRM-UHFFFAOYSA-M
MW376.38 g/mol
LogP3.19
Rot. Bonds7

About 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate

2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate (PubChem CID 151089345) has the molecular formula C20H20F2NO4- and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate.

Molecular Properties

Compound Name2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate
PubChem CID151089345
Molecular FormulaC20H20F2NO4-
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate
SMILESCC(C)C(C#N)(C(=O)[O-])C1=CC=C(OC(F)F)C(C)(Oc2ccccc2)C1
InChIInChI=1S/C20H21F2NO4/c1-13(2)20(12-23,17(24)25)14-9-10-16(26-18(21)22)19(3,11-14)27-15-7-5-4-6-8-15/h4-10,13,18H,11H2,1-3H3,(H,24,25)/p-1
InChIKeyMLUICEJUCMZDRM-UHFFFAOYSA-M
XLogP3.19
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate?
The IUPAC name of 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate (CID 151089345) is 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate.
What is the SMILES notation for 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate?
The canonical SMILES for 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate is CC(C)C(C#N)(C(=O)[O-])C1=CC=C(OC(F)F)C(C)(Oc2ccccc2)C1.
What is the InChIKey of 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate?
The InChIKey is MLUICEJUCMZDRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F2NO4/c1-13(2)20(12-23,17(24)25)14-9-10-16(26-18(21)22)19(3,11-14)27-15-7-5-4-6-8-15/h4-10,13,18H,11H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate?
2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate has a molecular weight of 376.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[4-(difluoromethoxy)-5-methyl-5-phenoxycyclohexa-1,3-dien-1-yl]-3-methylbutanoate is sourced from PubChem (CID 151089345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).