(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid

C20H21ClN2O4 — CID 168912024

IUPAC(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid
SMILESCC(C)(C)/C=C/C(NC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1)C(=O)O
InChIInChI=1S/C20H21ClN2O4/c1-20(2,3)11-10-16(19(25)26)23-18(24)13-4-9-17(22-12-13)27-15-7-5-14(21)6-8-15/h4-12,16H,1-3H3,(H,23,24)(H,25,26)/b11-10+
InChIKeyXYPVFBJVIGNUEP-ZHACJKMWSA-N
MW388.85 g/mol
LogP4.31
Rot. Bonds6

About (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid

(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid (PubChem CID 168912024) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid
PubChem CID168912024
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid
SMILESCC(C)(C)/C=C/C(NC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1)C(=O)O
InChIInChI=1S/C20H21ClN2O4/c1-20(2,3)11-10-16(19(25)26)23-18(24)13-4-9-17(22-12-13)27-15-7-5-14(21)6-8-15/h4-12,16H,1-3H3,(H,23,24)(H,25,26)/b11-10+
InChIKeyXYPVFBJVIGNUEP-ZHACJKMWSA-N
XLogP4.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-[(6-phenoxypyridine-3-carbonyl)amino]butanoate
CID 78889163
N-[2-[(4-chlorobenzoyl)amino]ethyl]-6-phenoxypyridine-3-carboxamide
CID 78888100
(E)-2-[(2-chloro-1-benzothiophene-6-carbonyl)amino]-5,5-dimethylhex-3-enoic acid
CID 168912006
3-cyclopropyl-2-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535841
5-tert-butyl-2-(4-chlorophenoxy)pyridine
CID 59464073
(2S)-2-[[6-(3-methylphenoxy)pyridine-3-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 177146949
N-propan-2-yl-6-[4-[(2,4,5-trimethylphenyl)sulfonylamino]phenoxy]pyridine-3-carboxamide
CID 53120158
N-[(2S)-butan-2-yl]-6-[4-(ethylsulfonylamino)phenoxy]pyridine-3-carboxamide
CID 95089134
N'-(4-chlorobenzoyl)-6-methoxypyridine-3-carbohydrazide
CID 27007451
N-hydroxy-6-[4-(1,1,1-trifluoropropan-2-yl)phenoxy]pyridine-3-carboxamide
CID 162609023
N-butan-2-yl-6-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]pyridine-3-carboxamide
CID 53120148
N-hydroxy-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 135313676

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid?
The IUPAC name of (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid (CID 168912024) is (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid.
What is the SMILES notation for (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid?
The canonical SMILES for (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid is CC(C)(C)/C=C/C(NC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1)C(=O)O.
What is the InChIKey of (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid?
The InChIKey is XYPVFBJVIGNUEP-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-20(2,3)11-10-16(19(25)26)23-18(24)13-4-9-17(22-12-13)27-15-7-5-14(21)6-8-15/h4-12,16H,1-3H3,(H,23,24)(H,25,26)/b11-10+.
What are the key properties of (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid?
(E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid has a molecular weight of 388.85 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[6-(4-chlorophenoxy)pyridine-3-carbonyl]amino]-5,5-dimethylhex-3-enoic acid is sourced from PubChem (CID 168912024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).