2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid

C32H30ClN3O3 — CID 123790651

IUPAC2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(C(=O)O)cc(C=Cc2ccccc2)nc1NC(C)c1ccc(Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C32H30ClN3O3/c1-19-16-27(17-20(2)30(19)33)39-26-14-11-24(12-15-26)22(4)35-31-29(21(3)34)28(32(37)38)18-25(36-31)13-10-23-8-6-5-7-9-23/h5-18,22,34H,1-4H3,(H,35,36)(H,37,38)/b13-10?,34-21+
InChIKeyMURBHPCODVLLJJ-NTUKLXDTSA-N
MW540.06 g/mol
LogP8.57
Rot. Bonds9

About 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid

2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid (PubChem CID 123790651) has the molecular formula C32H30ClN3O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid
PubChem CID123790651
Molecular FormulaC32H30ClN3O3
Molecular Weight540.06 g/mol
Exact Mass539.20
IUPAC Name2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid
SMILES[H]/N=C(\C)c1c(C(=O)O)cc(C=Cc2ccccc2)nc1NC(C)c1ccc(Oc2cc(C)c(Cl)c(C)c2)cc1
InChIInChI=1S/C32H30ClN3O3/c1-19-16-27(17-20(2)30(19)33)39-26-14-11-24(12-15-26)22(4)35-31-29(21(3)34)28(32(37)38)18-25(36-31)13-10-23-8-6-5-7-9-23/h5-18,22,34H,1-4H3,(H,35,36)(H,37,38)/b13-10?,34-21+
InChIKeyMURBHPCODVLLJJ-NTUKLXDTSA-N
XLogP8.57
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-[(E)-2-phenylethenyl]pyridine-4-carboxylic acid
CID 146239185
3-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]prop-2-enoic acid
CID 22683399
1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,5-dimethoxy-4-methylphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 118423456
6-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;6-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-3-methyl-6-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid;1-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]-2-phenylethyl]-3-methyl-6-[(E)-2-phenylethenyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 158722261
2-[1-(4-chlorophenyl)ethylamino]-4,6-dimethylpyridine-3-carboxylic acid
CID 60677493
2-anilino-6-bromo-3-ethanimidoylpyridine-4-carboxylic acid
CID 145290176
6-chloro-2-(4-chloro-3,5-dimethylphenoxy)pyridine-3-carboxylic acid
CID 63376629
ethyl 3-ethanimidoyl-2-[(4-phenoxyphenyl)methylamino]-6-(2-phenylethyl)pyridine-4-carboxylate
CID 146239225
3-[2-(4-phenoxyphenyl)ethenyl]benzamide
CID 59728752
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108877926
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid (CID 123790651) is 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid is [H]/N=C(\C)c1c(C(=O)O)cc(C=Cc2ccccc2)nc1NC(C)c1ccc(Oc2cc(C)c(Cl)c(C)c2)cc1.
What is the InChIKey of 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid?
The InChIKey is MURBHPCODVLLJJ-NTUKLXDTSA-N. The full InChI is InChI=1S/C32H30ClN3O3/c1-19-16-27(17-20(2)30(19)33)39-26-14-11-24(12-15-26)22(4)35-31-29(21(3)34)28(32(37)38)18-25(36-31)13-10-23-8-6-5-7-9-23/h5-18,22,34H,1-4H3,(H,35,36)(H,37,38)/b13-10?,34-21+.
What are the key properties of 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid?
2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid has a molecular weight of 540.06 g/mol, XLogP of 8.57, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chloro-3,5-dimethylphenoxy)phenyl]ethylamino]-3-ethanimidoyl-6-(2-phenylethenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 123790651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).