3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide

C17H16ClNO2 — CID 76990323

IUPAC3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NCc1cccc(CO)c1
InChIInChI=1S/C17H16ClNO2/c18-16-7-4-13(5-8-16)6-9-17(21)19-11-14-2-1-3-15(10-14)12-20/h1-10,20H,11-12H2,(H,19,21)
InChIKeyLIPWAAJFYKIKSR-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.16
Rot. Bonds5

About 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide

3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide (PubChem CID 76990323) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
PubChem CID76990323
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NCc1cccc(CO)c1
InChIInChI=1S/C17H16ClNO2/c18-16-7-4-13(5-8-16)6-9-17(21)19-11-14-2-1-3-15(10-14)12-20/h1-10,20H,11-12H2,(H,19,21)
InChIKeyLIPWAAJFYKIKSR-UHFFFAOYSA-N
XLogP3.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-(4-chlorophenyl)prop-2-enamide
CID 682148
(E)-3-(4-chlorophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 7921016
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934715
3-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 896013
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
(E)-3-(4-acetamidophenyl)-N-[(3-chlorophenyl)methyl]prop-2-enamide
CID 51333626
3-(4-methoxyphenyl)-N-[[3-[[3-(4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 1011377
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide (CID 76990323) is 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NCc1cccc(CO)c1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is LIPWAAJFYKIKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-16-7-4-13(5-8-16)6-9-17(21)19-11-14-2-1-3-15(10-14)12-20/h1-10,20H,11-12H2,(H,19,21).
What are the key properties of 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide?
3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 301.77 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[3-(hydroxymethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 76990323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).