1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

C26H31Cl2NO5 — CID 162330200

IUPAC1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)OCC(CN2CCC(C(=O)O)CC2)=C3)cc1Cl.Cl
InChIInChI=1S/C26H30ClNO5.ClH/c1-17(2)33-24-6-3-18(12-23(24)27)15-31-22-5-4-21-11-19(16-32-25(21)13-22)14-28-9-7-20(8-10-28)26(29)30;/h3-6,11-13,17,20H,7-10,14-16H2,1-2H3,(H,29,30);1H
InChIKeyCCQURAJMLQZFIA-UHFFFAOYSA-N
MW508.44 g/mol
LogP5.70
Rot. Bonds8

About 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 162330200) has the molecular formula C26H31Cl2NO5 and a molecular weight of 508.44 g/mol. Its IUPAC name is 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID162330200
Molecular FormulaC26H31Cl2NO5
Molecular Weight508.44 g/mol
Exact Mass507.16
IUPAC Name1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCC(C)Oc1ccc(COc2ccc3c(c2)OCC(CN2CCC(C(=O)O)CC2)=C3)cc1Cl.Cl
InChIInChI=1S/C26H30ClNO5.ClH/c1-17(2)33-24-6-3-18(12-23(24)27)15-31-22-5-4-21-11-19(16-32-25(21)13-22)14-28-9-7-20(8-10-28)26(29)30;/h3-6,11-13,17,20H,7-10,14-16H2,1-2H3,(H,29,30);1H
InChIKeyCCQURAJMLQZFIA-UHFFFAOYSA-N
XLogP5.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (CID 162330200) is 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is CC(C)Oc1ccc(COc2ccc3c(c2)OCC(CN2CCC(C(=O)O)CC2)=C3)cc1Cl.Cl.
What is the InChIKey of 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is CCQURAJMLQZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO5.ClH/c1-17(2)33-24-6-3-18(12-23(24)27)15-31-22-5-4-21-11-19(16-32-25(21)13-22)14-28-9-7-20(8-10-28)26(29)30;/h3-6,11-13,17,20H,7-10,14-16H2,1-2H3,(H,29,30);1H.
What are the key properties of 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 508.44 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 162330200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).