methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate

C26H35F2N3O4 — CID 130331254

IUPACmethyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C26H35F2N3O4/c1-16(2)14-31(15-17(3)4)23-11-9-19(35-26(5,6)24(32)34-7)13-22(23)30-25(33)29-21-10-8-18(27)12-20(21)28/h8-13,16-17H,14-15H2,1-7H3,(H2,29,30,33)
InChIKeyOXLVWVPROMXCOW-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.06
Rot. Bonds10

About methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate

methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate (PubChem CID 130331254) has the molecular formula C26H35F2N3O4 and a molecular weight of 491.58 g/mol. Its IUPAC name is methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
PubChem CID130331254
Molecular FormulaC26H35F2N3O4
Molecular Weight491.58 g/mol
Exact Mass491.26
IUPAC Namemethyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C26H35F2N3O4/c1-16(2)14-31(15-17(3)4)23-11-9-19(35-26(5,6)24(32)34-7)13-22(23)30-25(33)29-21-10-8-18(27)12-20(21)28/h8-13,16-17H,14-15H2,1-7H3,(H2,29,30,33)
InChIKeyOXLVWVPROMXCOW-UHFFFAOYSA-N
XLogP6.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenoxy]-2-methylpropanoate
CID 160797418
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
methyl 2-[4-[bis(2-methylpropyl)amino]-3-nitrosophenoxy]-2-methylpropanoate
CID 145351258
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
4-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]oxane-4-carboxylic acid
CID 130303120
N-(2,4-difluorophenyl)-2-(4-fluorophenoxy)-2-methylpropanamide
CID 30854578
1-(2,4-difluorophenyl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213675
1-[2-[bis(2-methylpropyl)amino]-5-[(1Z)-1-hydrazinyl-1-hydrazinylidenepropan-2-yl]phenyl]-3-(4-fluoro-2-methylphenyl)urea
CID 145351307
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[2-[(2,4-difluorophenyl)carbamoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10619640
1-(2,4-difluorophenyl)-3-(4-methoxy-2-methylphenyl)urea
CID 972200

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate (CID 130331254) is methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate is COC(=O)C(C)(C)Oc1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc2ccc(F)cc2F)c1.
What is the InChIKey of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate?
The InChIKey is OXLVWVPROMXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O4/c1-16(2)14-31(15-17(3)4)23-11-9-19(35-26(5,6)24(32)34-7)13-22(23)30-25(33)29-21-10-8-18(27)12-20(21)28/h8-13,16-17H,14-15H2,1-7H3,(H2,29,30,33).
What are the key properties of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate?
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate has a molecular weight of 491.58 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 130331254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).