[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione

C38H47F2NO7 — CID 176946342

IUPAC[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione
SMILESCCC(=O)CCC(C)C(C)=O.CCc1ccc(COC(=O)Nc2ccc(Oc3ccc(F)c(F)c3)cc2)c(OC(C)C)c1C(=O)C(C)C
InChIInChI=1S/C29H31F2NO5.C9H16O2/c1-6-19-7-8-20(28(36-18(4)5)26(19)27(33)17(2)3)16-35-29(34)32-21-9-11-22(12-10-21)37-23-13-14-24(30)25(31)15-23;1-4-9(11)6-5-7(2)8(3)10/h7-15,17-18H,6,16H2,1-5H3,(H,32,34);7H,4-6H2,1-3H3
InChIKeyKOMYCHJDJLVMBA-UHFFFAOYSA-N
MW667.79 g/mol
LogP9.66
Rot. Bonds15

About [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione

[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione (PubChem CID 176946342) has the molecular formula C38H47F2NO7 and a molecular weight of 667.79 g/mol. Its IUPAC name is [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione.

Molecular Properties

Compound Name[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione
PubChem CID176946342
Molecular FormulaC38H47F2NO7
Molecular Weight667.79 g/mol
Exact Mass667.33
IUPAC Name[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione
SMILESCCC(=O)CCC(C)C(C)=O.CCc1ccc(COC(=O)Nc2ccc(Oc3ccc(F)c(F)c3)cc2)c(OC(C)C)c1C(=O)C(C)C
InChIInChI=1S/C29H31F2NO5.C9H16O2/c1-6-19-7-8-20(28(36-18(4)5)26(19)27(33)17(2)3)16-35-29(34)32-21-9-11-22(12-10-21)37-23-13-14-24(30)25(31)15-23;1-4-9(11)6-5-7(2)8(3)10/h7-15,17-18H,6,16H2,1-5H3,(H,32,34);7H,4-6H2,1-3H3
InChIKeyKOMYCHJDJLVMBA-UHFFFAOYSA-N
XLogP9.66
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3,4-difluorophenoxy)phenyl]propan-1-one
CID 114065895
ethyl N-(4-propan-2-yloxyphenyl)carbamate
CID 731078
methyl (2R)-2-(3,4-difluorophenoxy)-3-oxopentanoate
CID 129388633
[2-(2,6-dioxocyclooctyl)-4-(4-hydroxycyclohexyl)oxy-3-oxo-1H-isoindol-5-yl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate
CID 176946377
6-methylheptyl N-[4-[2,3,5,6-tetrafluoro-4-[4-(6-methylheptoxycarbonylamino)phenoxy]phenoxy]phenyl]carbamate
CID 18801574
2-(3,4-difluorophenoxy)-N-phenylpropanamide
CID 42982598
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
ethyl 2-oxo-2-(4-propan-2-yloxyanilino)acetate
CID 28710232
3-N-(4-fluorophenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109057469
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
4-(3,4-difluorophenoxy)-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 109388608
2-(2-ethylphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 43886755

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione?
The IUPAC name of [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione (CID 176946342) is [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione.
What is the SMILES notation for [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione?
The canonical SMILES for [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione is CCC(=O)CCC(C)C(C)=O.CCc1ccc(COC(=O)Nc2ccc(Oc3ccc(F)c(F)c3)cc2)c(OC(C)C)c1C(=O)C(C)C.
What is the InChIKey of [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione?
The InChIKey is KOMYCHJDJLVMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO5.C9H16O2/c1-6-19-7-8-20(28(36-18(4)5)26(19)27(33)17(2)3)16-35-29(34)32-21-9-11-22(12-10-21)37-23-13-14-24(30)25(31)15-23;1-4-9(11)6-5-7(2)8(3)10/h7-15,17-18H,6,16H2,1-5H3,(H,32,34);7H,4-6H2,1-3H3.
What are the key properties of [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione?
[4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione has a molecular weight of 667.79 g/mol, XLogP of 9.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-3-(2-methylpropanoyl)-2-propan-2-yloxyphenyl]methyl N-[4-(3,4-difluorophenoxy)phenyl]carbamate;3-methyloctane-2,6-dione is sourced from PubChem (CID 176946342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).