6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C27H27ClN2O4 — CID 54529984

IUPAC6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C27H27ClN2O4/c1-27(2,34-23-14-12-21(28)13-15-23)26(33)30-22-9-5-7-19(17-22)24(10-3-4-11-25(31)32)20-8-6-16-29-18-20/h5-10,12-18H,3-4,11H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyYVVHCPPAOPUVIH-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.22
Rot. Bonds10

About 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid

6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54529984) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54529984
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1
InChIInChI=1S/C27H27ClN2O4/c1-27(2,34-23-14-12-21(28)13-15-23)26(33)30-22-9-5-7-19(17-22)24(10-3-4-11-25(31)32)20-8-6-16-29-18-20/h5-10,12-18H,3-4,11H2,1-2H3,(H,30,33)(H,31,32)
InChIKeyYVVHCPPAOPUVIH-UHFFFAOYSA-N
XLogP6.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-(naphthalen-1-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54239564
(E)-6-[3-[[N-cyano-N'-(2-methylpropyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10669026
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614
6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54173583
6-[3-[[N-cyano-N'-(pyridin-3-ylmethyl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54513053
6-[3-[(N-cyano-N'-cyclohexylcarbamimidoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 85172165
2-(4-chlorophenoxy)-2-methyl-N-(3-prop-2-enoxyphenyl)propanamide
CID 95162921
methyl (E)-6-[3-[[(E)-1-methylsulfanyl-2-nitroethenyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoate
CID 10693063
(E)-6-[3-[[N'-(2-methylpropyl)-N-(2H-tetrazol-5-yl)carbamimidoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10503638
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54529984) is 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(C(=CCCCC(=O)O)c2cccnc2)c1.
What is the InChIKey of 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is YVVHCPPAOPUVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-27(2,34-23-14-12-21(28)13-15-23)26(33)30-22-9-5-7-19(17-22)24(10-3-4-11-25(31)32)20-8-6-16-29-18-20/h5-10,12-18H,3-4,11H2,1-2H3,(H,30,33)(H,31,32).
What are the key properties of 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 478.98 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54529984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).