cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

C22H26F2N2O5 — CID 174302636

IUPACcyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCOc1c(C2C(C(=O)OCC3CCCCC3)=C(C)NC(C)=C2[N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C22H26F2N2O5/c1-12-17(22(27)31-11-14-7-5-4-6-8-14)18(20(26(28)29)13(2)25-12)15-9-10-16(23)19(24)21(15)30-3/h9-10,14,18,25H,4-8,11H2,1-3H3
InChIKeyWZKLNHJPSFIWAC-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.57
Rot. Bonds6

About cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate

cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (PubChem CID 174302636) has the molecular formula C22H26F2N2O5 and a molecular weight of 436.46 g/mol. Its IUPAC name is cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
PubChem CID174302636
Molecular FormulaC22H26F2N2O5
Molecular Weight436.46 g/mol
Exact Mass436.18
IUPAC Namecyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
SMILESCOc1c(C2C(C(=O)OCC3CCCCC3)=C(C)NC(C)=C2[N+](=O)[O-])ccc(F)c1F
InChIInChI=1S/C22H26F2N2O5/c1-12-17(22(27)31-11-14-7-5-4-6-8-14)18(20(26(28)29)13(2)25-12)15-9-10-16(23)19(24)21(15)30-3/h9-10,14,18,25H,4-8,11H2,1-3H3
InChIKeyWZKLNHJPSFIWAC-UHFFFAOYSA-N
XLogP4.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate (CID 174302636) is cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is COc1c(C2C(C(=O)OCC3CCCCC3)=C(C)NC(C)=C2[N+](=O)[O-])ccc(F)c1F.
What is the InChIKey of cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
The InChIKey is WZKLNHJPSFIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O5/c1-12-17(22(27)31-11-14-7-5-4-6-8-14)18(20(26(28)29)13(2)25-12)15-9-10-16(23)19(24)21(15)30-3/h9-10,14,18,25H,4-8,11H2,1-3H3.
What are the key properties of cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate?
cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 4-(3,4-difluoro-2-methoxyphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 174302636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).