3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid

C30H34ClFN2O3 — CID 122589966

IUPAC3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(N(c2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H34ClFN2O3/c1-3-21(20-29(35)36)22-18-27(32)30(33(4-2)24-14-16-37-17-15-24)28(19-22)34(25-8-6-5-7-9-25)26-12-10-23(31)11-13-26/h5-13,18-19,21,24H,3-4,14-17,20H2,1-2H3,(H,35,36)
InChIKeyIQKHRNBNSZCHFJ-UHFFFAOYSA-N
MW525.06 g/mol
LogP7.92
Rot. Bonds10

About 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid

3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid (PubChem CID 122589966) has the molecular formula C30H34ClFN2O3 and a molecular weight of 525.06 g/mol. Its IUPAC name is 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
PubChem CID122589966
Molecular FormulaC30H34ClFN2O3
Molecular Weight525.06 g/mol
Exact Mass524.22
IUPAC Name3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(N(c2ccccc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C30H34ClFN2O3/c1-3-21(20-29(35)36)22-18-27(32)30(33(4-2)24-14-16-37-17-15-24)28(19-22)34(25-8-6-5-7-9-25)26-12-10-23(31)11-13-26/h5-13,18-19,21,24H,3-4,14-17,20H2,1-2H3,(H,35,36)
InChIKeyIQKHRNBNSZCHFJ-UHFFFAOYSA-N
XLogP7.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.06
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
The IUPAC name of 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid (CID 122589966) is 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid.
What is the SMILES notation for 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
The canonical SMILES for 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid is CCC(CC(=O)O)c1cc(F)c(N(CC)C2CCOCC2)c(N(c2ccccc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
The InChIKey is IQKHRNBNSZCHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O3/c1-3-21(20-29(35)36)22-18-27(32)30(33(4-2)24-14-16-37-17-15-24)28(19-22)34(25-8-6-5-7-9-25)26-12-10-23(31)11-13-26/h5-13,18-19,21,24H,3-4,14-17,20H2,1-2H3,(H,35,36).
What are the key properties of 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid?
3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid has a molecular weight of 525.06 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N-(4-chlorophenyl)anilino)-4-[ethyl(oxan-4-yl)amino]-5-fluorophenyl]pentanoic acid is sourced from PubChem (CID 122589966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).