methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate

C26H36ClFN2O3 — CID 122587275

IUPACmethyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H36ClFN2O3/c1-17(2)14-30(15-18(3)4)26-23(28)11-19(20(16-32-5)13-25(31)33-6)12-24(26)29-22-9-7-21(27)8-10-22/h7-12,17-18,20,29H,13-16H2,1-6H3
InChIKeyXQKSWPQDNIUSQT-UHFFFAOYSA-N
MW479.04 g/mol
LogP6.63
Rot. Bonds12

About methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate

methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate (PubChem CID 122587275) has the molecular formula C26H36ClFN2O3 and a molecular weight of 479.04 g/mol. Its IUPAC name is methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate
PubChem CID122587275
Molecular FormulaC26H36ClFN2O3
Molecular Weight479.04 g/mol
Exact Mass478.24
IUPAC Namemethyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate
SMILESCOCC(CC(=O)OC)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H36ClFN2O3/c1-17(2)14-30(15-18(3)4)26-23(28)11-19(20(16-32-5)13-25(31)33-6)12-24(26)29-22-9-7-21(27)8-10-22/h7-12,17-18,20,29H,13-16H2,1-6H3
InChIKeyXQKSWPQDNIUSQT-UHFFFAOYSA-N
XLogP6.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.04
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate with MolForge

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Related Compounds

methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]-5-fluorophenyl]-4-methoxybutanoate
CID 122587701
methyl 3-[3-amino-4-[bis(2-methylpropyl)amino]phenyl]-4-methoxybutanoate
CID 122587033
(3R)-3-[3-(4-chloroanilino)-4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]phenyl]-4-methoxybutanoic acid
CID 146422233
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)phenyl]-5-cyclopenta-2,4-dien-1-ylpentanoic acid
CID 163779027
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
3-[4-[bis(2-methylpropyl)amino]-3-(pyrimidin-5-ylcarbamoylamino)phenyl]-4-methoxybutanoic acid
CID 122587512
methyl 3-(4-chloro-2-fluorophenyl)butanoate
CID 171372756
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-ethoxy-2-fluorophenyl)carbamoylamino]-5-fluorophenyl]-4-methoxybutanoic acid
CID 122587505
(3R)-3-[3-(4-chloroanilino)-4-[(1R)-1-methoxyethyl]phenyl]pentanoic acid
CID 146430891

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate?
The IUPAC name of methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate (CID 122587275) is methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate.
What is the SMILES notation for methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate?
The canonical SMILES for methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate is COCC(CC(=O)OC)c1cc(F)c(N(CC(C)C)CC(C)C)c(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate?
The InChIKey is XQKSWPQDNIUSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN2O3/c1-17(2)14-30(15-18(3)4)26-23(28)11-19(20(16-32-5)13-25(31)33-6)12-24(26)29-22-9-7-21(27)8-10-22/h7-12,17-18,20,29H,13-16H2,1-6H3.
What are the key properties of methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate?
methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate has a molecular weight of 479.04 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[bis(2-methylpropyl)amino]-3-(4-chloroanilino)-5-fluorophenyl]-4-methoxybutanoate is sourced from PubChem (CID 122587275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).