1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride

C27H29ClF3NO5 — CID 158856252

IUPAC1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)OCC(CN2CC=C(C(=O)O)CC2)=C3)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H28F3NO5.ClH/c1-17(2)36-23-6-4-21(24(12-23)27(28,29)30)16-34-22-5-3-20-11-18(15-35-25(20)13-22)14-31-9-7-19(8-10-31)26(32)33;/h3-7,11-13,17H,8-10,14-16H2,1-2H3,(H,32,33);1H
InChIKeyWKHIIBXFGMXBPW-UHFFFAOYSA-N
MW539.98 g/mol
LogP5.99
Rot. Bonds8

About 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride

1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride (PubChem CID 158856252) has the molecular formula C27H29ClF3NO5 and a molecular weight of 539.98 g/mol. Its IUPAC name is 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride
PubChem CID158856252
Molecular FormulaC27H29ClF3NO5
Molecular Weight539.98 g/mol
Exact Mass539.17
IUPAC Name1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)OCC(CN2CC=C(C(=O)O)CC2)=C3)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C27H28F3NO5.ClH/c1-17(2)36-23-6-4-21(24(12-23)27(28,29)30)16-34-22-5-3-20-11-18(15-35-25(20)13-22)14-31-9-7-19(8-10-31)26(32)33;/h3-7,11-13,17H,8-10,14-16H2,1-2H3,(H,32,33);1H
InChIKeyWKHIIBXFGMXBPW-UHFFFAOYSA-N
XLogP5.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride (CID 158856252) is 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride is CC(C)Oc1ccc(COc2ccc3c(c2)OCC(CN2CC=C(C(=O)O)CC2)=C3)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride?
The InChIKey is WKHIIBXFGMXBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5.ClH/c1-17(2)36-23-6-4-21(24(12-23)27(28,29)30)16-34-22-5-3-20-11-18(15-35-25(20)13-22)14-31-9-7-19(8-10-31)26(32)33;/h3-7,11-13,17H,8-10,14-16H2,1-2H3,(H,32,33);1H.
What are the key properties of 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride?
1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride has a molecular weight of 539.98 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 158856252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).