4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid

C23H20ClNO5 — CID 91929873

IUPAC4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)OC/C=C/c3ccccc3)=CN=CC2C(=O)O)cc1Cl
InChIInChI=1S/C23H20ClNO5/c1-29-20-10-9-16(12-19(20)24)21-17(22(26)27)13-25-14-18(21)23(28)30-11-5-8-15-6-3-2-4-7-15/h2-10,12-14,17,21H,11H2,1H3,(H,26,27)/b8-5+
InChIKeyVOCNYHMOYGBBEA-VMPITWQZSA-N
MW425.87 g/mol
LogP4.36
Rot. Bonds7

About 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid

4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 91929873) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
PubChem CID91929873
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Name4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(C2C(C(=O)OC/C=C/c3ccccc3)=CN=CC2C(=O)O)cc1Cl
InChIInChI=1S/C23H20ClNO5/c1-29-20-10-9-16(12-19(20)24)21-17(22(26)27)13-25-14-18(21)23(28)30-11-5-8-15-6-3-2-4-7-15/h2-10,12-14,17,21H,11H2,1H3,(H,26,27)/b8-5+
InChIKeyVOCNYHMOYGBBEA-VMPITWQZSA-N
XLogP4.36
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid (CID 91929873) is 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid is COc1ccc(C2C(C(=O)OC/C=C/c3ccccc3)=CN=CC2C(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is VOCNYHMOYGBBEA-VMPITWQZSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-29-20-10-9-16(12-19(20)24)21-17(22(26)27)13-25-14-18(21)23(28)30-11-5-8-15-6-3-2-4-7-15/h2-10,12-14,17,21H,11H2,1H3,(H,26,27)/b8-5+.
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid?
4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 425.87 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 91929873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).