3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

C24H27NO5 — CID 59177377

IUPAC3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOC1CN(C(=O)OC(C)(C)C)CC(C(=O)O)=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-14-19(22(26)27)21(20(15-25)29-4)18-12-8-11-17(13-18)16-9-6-5-7-10-16/h5-13,20H,14-15H2,1-4H3,(H,26,27)
InChIKeyKOWPGHYJIJBBRZ-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.46
Rot. Bonds4

About 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 59177377) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID59177377
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOC1CN(C(=O)OC(C)(C)C)CC(C(=O)O)=C1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-14-19(22(26)27)21(20(15-25)29-4)18-12-8-11-17(13-18)16-9-6-5-7-10-16/h5-13,20H,14-15H2,1-4H3,(H,26,27)
InChIKeyKOWPGHYJIJBBRZ-UHFFFAOYSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 59177377) is 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is COC1CN(C(=O)OC(C)(C)C)CC(C(=O)O)=C1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is KOWPGHYJIJBBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-14-19(22(26)27)21(20(15-25)29-4)18-12-8-11-17(13-18)16-9-6-5-7-10-16/h5-13,20H,14-15H2,1-4H3,(H,26,27).
What are the key properties of 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 409.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 59177377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).