5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C27H29F2NO5 — CID 54094352

IUPAC5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCCOc2ccccc2)C(c2cc(F)ccc2F)C1C(=O)OC(C)C
InChIInChI=1S/C27H29F2NO5/c1-16(2)35-27(32)24-18(4)30-17(3)23(25(24)21-15-19(28)11-12-22(21)29)26(31)34-14-8-13-33-20-9-6-5-7-10-20/h5-7,9-12,15-16,24-25H,8,13-14H2,1-4H3
InChIKeyMWAVUFDXPAYQOP-UHFFFAOYSA-N
MW485.53 g/mol
LogP5.38
Rot. Bonds9

About 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54094352) has the molecular formula C27H29F2NO5 and a molecular weight of 485.53 g/mol. Its IUPAC name is 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54094352
Molecular FormulaC27H29F2NO5
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=NC(C)=C(C(=O)OCCCOc2ccccc2)C(c2cc(F)ccc2F)C1C(=O)OC(C)C
InChIInChI=1S/C27H29F2NO5/c1-16(2)35-27(32)24-18(4)30-17(3)23(25(24)21-15-19(28)11-12-22(21)29)26(31)34-14-8-13-33-20-9-6-5-7-10-20/h5-7,9-12,15-16,24-25H,8,13-14H2,1-4H3
InChIKeyMWAVUFDXPAYQOP-UHFFFAOYSA-N
XLogP5.38
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Diallyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 3623916
3,5-Dimethyl 4-[4-(benzyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 985408
Diethyl 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4059721
ethyl 2-amino-4-(2-fluorophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carboxylate
CID 5018479
Bis(2-propoxyethyl) 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 53927195
Dimethyl 4-[2-(difluoromethoxy)phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54485737
Dimethyl 1,2,6-trimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1269131
Diethyl 4-[4-(benzyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 985415
Dimethyl 4-(3-((4-fluorobenzyl)oxy)phenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 45051003
Dimethyl 4-(2-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54555345
Dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1305464
ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate
CID 3156428

Frequently Asked Questions

What is the IUPAC name of 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54094352) is 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CC1=NC(C)=C(C(=O)OCCCOc2ccccc2)C(c2cc(F)ccc2F)C1C(=O)OC(C)C.
What is the InChIKey of 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MWAVUFDXPAYQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO5/c1-16(2)35-27(32)24-18(4)30-17(3)23(25(24)21-15-19(28)11-12-22(21)29)26(31)34-14-8-13-33-20-9-6-5-7-10-20/h5-7,9-12,15-16,24-25H,8,13-14H2,1-4H3.
What are the key properties of 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.53 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54094352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).