4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one

C27H31ClF2N2O4 — CID 123136535

IUPAC4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one
SMILESCC(=O)CC(c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC(C)C
InChIInChI=1S/C27H31ClF2N2O4/c1-17(2)15-31(24(12-18(3)33)20-5-6-21(28)22(29)14-20)16-19-4-7-25(23(30)13-19)36-11-10-32-26(34)8-9-27(32)35/h4-9,13-14,17,24,34-35H,10-12,15-16H2,1-3H3
InChIKeyCRPUKMUATDNBIN-UHFFFAOYSA-N
MW521.00 g/mol
LogP6.09
Rot. Bonds12

About 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one

4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one (PubChem CID 123136535) has the molecular formula C27H31ClF2N2O4 and a molecular weight of 521.00 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one
PubChem CID123136535
Molecular FormulaC27H31ClF2N2O4
Molecular Weight521.00 g/mol
Exact Mass520.19
IUPAC Name4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one
SMILESCC(=O)CC(c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC(C)C
InChIInChI=1S/C27H31ClF2N2O4/c1-17(2)15-31(24(12-18(3)33)20-5-6-21(28)22(29)14-20)16-19-4-7-25(23(30)13-19)36-11-10-32-26(34)8-9-27(32)35/h4-9,13-14,17,24,34-35H,10-12,15-16H2,1-3H3
InChIKeyCRPUKMUATDNBIN-UHFFFAOYSA-N
XLogP6.09
TPSA74.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.00
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one (CID 123136535) is 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one is CC(=O)CC(c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC(C)C.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one?
The InChIKey is CRPUKMUATDNBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF2N2O4/c1-17(2)15-31(24(12-18(3)33)20-5-6-21(28)22(29)14-20)16-19-4-7-25(23(30)13-19)36-11-10-32-26(34)8-9-27(32)35/h4-9,13-14,17,24,34-35H,10-12,15-16H2,1-3H3.
What are the key properties of 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one?
4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one has a molecular weight of 521.00 g/mol, XLogP of 6.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-4-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl-(2-methylpropyl)amino]butan-2-one is sourced from PubChem (CID 123136535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).