2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde

C20H22ClNO3 — CID 88880192

IUPAC2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde
SMILESCOc1c(C)ccc(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO3/c1-14-3-4-15(13-23)19(20(14)24-2)22-11-9-18(10-12-22)25-17-7-5-16(21)6-8-17/h3-8,13,18H,9-12H2,1-2H3
InChIKeySCODXTWNWWKFPW-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.52
Rot. Bonds5

About 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde

2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde (PubChem CID 88880192) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde
PubChem CID88880192
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde
SMILESCOc1c(C)ccc(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO3/c1-14-3-4-15(13-23)19(20(14)24-2)22-11-9-18(10-12-22)25-17-7-5-16(21)6-8-17/h3-8,13,18H,9-12H2,1-2H3
InChIKeySCODXTWNWWKFPW-UHFFFAOYSA-N
XLogP4.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde?
The IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde (CID 88880192) is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde?
The canonical SMILES for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde is COc1c(C)ccc(C=O)c1N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde?
The InChIKey is SCODXTWNWWKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-14-3-4-15(13-23)19(20(14)24-2)22-11-9-18(10-12-22)25-17-7-5-16(21)6-8-17/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde?
2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde has a molecular weight of 359.85 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxy-4-methylbenzaldehyde is sourced from PubChem (CID 88880192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).