[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate

C26H25ClN2O5 — CID 57217735

IUPAC[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C(N)CCOC(=O)c1cccnc1
InChIInChI=1S/C26H25ClN2O5/c1-26(2,24(31)22(28)13-15-33-25(32)19-4-3-14-29-16-19)34-21-11-7-18(8-12-21)23(30)17-5-9-20(27)10-6-17/h3-12,14,16,22H,13,15,28H2,1-2H3
InChIKeyAFDKQPQMRXKVQI-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.27
Rot. Bonds10

About [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate

[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate (PubChem CID 57217735) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate
PubChem CID57217735
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C(N)CCOC(=O)c1cccnc1
InChIInChI=1S/C26H25ClN2O5/c1-26(2,24(31)22(28)13-15-33-25(32)19-4-3-14-29-16-19)34-21-11-7-18(8-12-21)23(30)17-5-9-20(27)10-6-17/h3-12,14,16,22H,13,15,28H2,1-2H3
InChIKeyAFDKQPQMRXKVQI-UHFFFAOYSA-N
XLogP4.27
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate with MolForge

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Related Compounds

2-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxyethyl pyridine-3-carboxylate;sulfuric acid
CID 138397280
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-(pyridin-3-ylmethyl)propanamide
CID 154646124
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-N-(pyridin-4-ylmethyl)propanamide
CID 154646142
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
(3-fluoro-3-methylbutyl) pyridine-3-carboxylate
CID 146343265
3-[4-[(4-chlorophenyl)methoxy]phenyl]propyl pyridine-3-carboxylate
CID 3068165
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
[2,2,8,8-tetramethyl-9-(pyridine-3-carbonyloxy)nonyl] pyridine-3-carboxylate
CID 3069675
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;ethyl (2R)-2-amino-3-methylbutanoate
CID 71696337

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate?
The IUPAC name of [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate (CID 57217735) is [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate?
The canonical SMILES for [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)C(N)CCOC(=O)c1cccnc1.
What is the InChIKey of [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate?
The InChIKey is AFDKQPQMRXKVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-26(2,24(31)22(28)13-15-33-25(32)19-4-3-14-29-16-19)34-21-11-7-18(8-12-21)23(30)17-5-9-20(27)10-6-17/h3-12,14,16,22H,13,15,28H2,1-2H3.
What are the key properties of [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate?
[3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate has a molecular weight of 480.95 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[4-(4-chlorobenzoyl)phenoxy]-5-methyl-4-oxohexyl] pyridine-3-carboxylate is sourced from PubChem (CID 57217735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).