N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide

C17H16ClNO3 — CID 118542279

IUPACN-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(O)cc(C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClNO3/c1-3-16(21)19(2)14-8-12(9-15(20)10-14)17(22)11-5-4-6-13(18)7-11/h3-10,17,20,22H,1H2,2H3
InChIKeyCKDPOORSUFXBOA-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.28
Rot. Bonds4

About N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide

N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide (PubChem CID 118542279) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
PubChem CID118542279
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC NameN-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)c1cc(O)cc(C(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C17H16ClNO3/c1-3-16(21)19(2)14-8-12(9-15(20)10-14)17(22)11-5-4-6-13(18)7-11/h3-10,17,20,22H,1H2,2H3
InChIKeyCKDPOORSUFXBOA-UHFFFAOYSA-N
XLogP3.28
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 118548317
N-[3-anilino-5-[hydroxy(phenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 144970793
N-methyl-N-(3-propan-2-ylphenyl)prop-2-enamide
CID 163441279
N-[3-(cyclopropylmethoxy)-5-[hydroxy(phenyl)methyl]phenyl]-N-methylprop-2-enamide
CID 118548286
(2R)-2-(3-chlorophenyl)-2-hydroxyacetaldehyde
CID 140582980
(3-chlorophenyl)-(3,5-difluorophenyl)methanol
CID 2757448
(S)-(3-chloro-5-fluorophenyl)-(3-chlorophenyl)methanol
CID 7153369
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
4-[(3-chlorophenyl)-hydroxymethyl]-1-methylpyrrole-2-carboxylic acid
CID 12783812
(3-chlorophenyl)-(4-iodophenyl)methanol
CID 114982492
(3-chlorophenyl)-(3-phenylphenyl)methanol
CID 171366588
methyl (3S)-3-(3-chlorophenyl)pent-4-enoate
CID 102598497

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
The IUPAC name of N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide (CID 118542279) is N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1cc(O)cc(C(O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
The InChIKey is CKDPOORSUFXBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-3-16(21)19(2)14-8-12(9-15(20)10-14)17(22)11-5-4-6-13(18)7-11/h3-10,17,20,22H,1H2,2H3.
What are the key properties of N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide?
N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide has a molecular weight of 317.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)-hydroxymethyl]-5-hydroxyphenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 118542279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).