3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal

C20H22ClNO — CID 174387751

IUPAC3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal
SMILESCN(C)C/C=C/c1ccc(C(C=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO/c1-22(2)13-3-4-16-5-9-18(10-6-16)19(15-23)14-17-7-11-20(21)12-8-17/h3-12,15,19H,13-14H2,1-2H3/b4-3+
InChIKeyXHELUDJLVXFVLC-ONEGZZNKSA-N
MW327.86 g/mol
LogP4.44
Rot. Bonds7

About 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal

3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal (PubChem CID 174387751) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal
PubChem CID174387751
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal
SMILESCN(C)C/C=C/c1ccc(C(C=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO/c1-22(2)13-3-4-16-5-9-18(10-6-16)19(15-23)14-17-7-11-20(21)12-8-17/h3-12,15,19H,13-14H2,1-2H3/b4-3+
InChIKeyXHELUDJLVXFVLC-ONEGZZNKSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal?
The IUPAC name of 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal (CID 174387751) is 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal?
The canonical SMILES for 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal is CN(C)C/C=C/c1ccc(C(C=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal?
The InChIKey is XHELUDJLVXFVLC-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H22ClNO/c1-22(2)13-3-4-16-5-9-18(10-6-16)19(15-23)14-17-7-11-20(21)12-8-17/h3-12,15,19H,13-14H2,1-2H3/b4-3+.
What are the key properties of 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal?
3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal has a molecular weight of 327.86 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]propanal is sourced from PubChem (CID 174387751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).