ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate

C27H34F2N2O3 — CID 158980755

IUPACethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C27H34F2N2O3/c1-6-34-27(33)12-8-20-7-11-25(31(16-18(2)3)17-19(4)5)24(13-20)30-26(32)14-21-9-10-22(28)15-23(21)29/h7-13,15,18-19H,6,14,16-17H2,1-5H3,(H,30,32)/b12-8+
InChIKeyJOYWVMZSSAYSHI-XYOKQWHBSA-N
MW472.58 g/mol
LogP5.84
Rot. Bonds11

About ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate (PubChem CID 158980755) has the molecular formula C27H34F2N2O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
PubChem CID158980755
Molecular FormulaC27H34F2N2O3
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Nameethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1
InChIInChI=1S/C27H34F2N2O3/c1-6-34-27(33)12-8-20-7-11-25(31(16-18(2)3)17-19(4)5)24(13-20)30-26(32)14-21-9-10-22(28)15-23(21)29/h7-13,15,18-19H,6,14,16-17H2,1-5H3,(H,30,32)/b12-8+
InChIKeyJOYWVMZSSAYSHI-XYOKQWHBSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
ethyl 3-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoate
CID 150474491
1-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 157085316
lithium;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]sulfanyl-2-methylpropanoic acid;N-[2-[bis(2-methylpropyl)amino]-5-(2-methyl-3-oxobutan-2-yl)sulfanylphenyl]-2-(2,4-difluorophenyl)acetamide;hydroxide
CID 163956820
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726739
ethyl 3-(7-fluoro-9,10-dihydrophenanthren-2-yl)prop-2-enoate
CID 54234505
methyl 3-[4-(aminomethyl)-3-fluorophenyl]prop-2-enoate
CID 169478997
ethyl (E)-3-[2-(2,4-difluoroanilino)-4H-indeno[1,2-d][1,3]thiazol-6-yl]prop-2-enoate
CID 71625074

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate (CID 158980755) is ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N(CC(C)C)CC(C)C)c(NC(=O)Cc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is JOYWVMZSSAYSHI-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H34F2N2O3/c1-6-34-27(33)12-8-20-7-11-25(31(16-18(2)3)17-19(4)5)24(13-20)30-26(32)14-21-9-10-22(28)15-23(21)29/h7-13,15,18-19H,6,14,16-17H2,1-5H3,(H,30,32)/b12-8+.
What are the key properties of ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 472.58 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[bis(2-methylpropyl)amino]-3-[[2-(2,4-difluorophenyl)acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 158980755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).