methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate

C26H29Cl2NO6S — CID 19835210

IUPACmethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCOC(C)Oc1ccc(S(=O)(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C26H29Cl2NO6S/c1-6-14-34-17(4)35-18-10-12-19(13-11-18)36(31,32)25-16(3)29-15(2)22(26(30)33-5)23(25)20-8-7-9-21(27)24(20)28/h7-13,17,23,29H,6,14H2,1-5H3
InChIKeyBLRZTHIRBLCIDB-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.98
Rot. Bonds9

About methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate

methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 19835210) has the molecular formula C26H29Cl2NO6S and a molecular weight of 554.49 g/mol. Its IUPAC name is methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate
PubChem CID19835210
Molecular FormulaC26H29Cl2NO6S
Molecular Weight554.49 g/mol
Exact Mass553.11
IUPAC Namemethyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCOC(C)Oc1ccc(S(=O)(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C26H29Cl2NO6S/c1-6-14-34-17(4)35-18-10-12-19(13-11-18)36(31,32)25-16(3)29-15(2)22(26(30)33-5)23(25)20-8-7-9-21(27)24(20)28/h7-13,17,23,29H,6,14H2,1-5H3
InChIKeyBLRZTHIRBLCIDB-UHFFFAOYSA-N
XLogP5.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate (CID 19835210) is methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate is CCCOC(C)Oc1ccc(S(=O)(=O)C2=C(C)NC(C)=C(C(=O)OC)C2c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BLRZTHIRBLCIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO6S/c1-6-14-34-17(4)35-18-10-12-19(13-11-18)36(31,32)25-16(3)29-15(2)22(26(30)33-5)23(25)20-8-7-9-21(27)24(20)28/h7-13,17,23,29H,6,14H2,1-5H3.
What are the key properties of methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 554.49 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-[4-(1-propoxyethoxy)phenyl]sulfonyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 19835210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).