N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

C23H20ClNO4 — CID 67337593

IUPACN-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc(Cl)ccc2COc2ccccc2)cc1O
InChIInChI=1S/C23H20ClNO4/c1-28-22-11-7-16(13-21(22)26)8-12-23(27)25-20-14-18(24)10-9-17(20)15-29-19-5-3-2-4-6-19/h2-14,26H,15H2,1H3,(H,25,27)
InChIKeyPRURRGMKQXOZHV-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.29
Rot. Bonds7

About N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 67337593) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
PubChem CID67337593
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC NameN-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cc(Cl)ccc2COc2ccccc2)cc1O
InChIInChI=1S/C23H20ClNO4/c1-28-22-11-7-16(13-21(22)26)8-12-23(27)25-20-14-18(24)10-9-17(20)15-29-19-5-3-2-4-6-19/h2-14,26H,15H2,1H3,(H,25,27)
InChIKeyPRURRGMKQXOZHV-UHFFFAOYSA-N
XLogP5.29
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67340064
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 89070661
(E)-N-(3-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 45376337
(E)-N-(5-chloro-2-phenoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84551959
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730
(E)-N-(5-chloro-2-methoxyphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 6017178
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (CID 67337593) is N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2cc(Cl)ccc2COc2ccccc2)cc1O.
What is the InChIKey of N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is PRURRGMKQXOZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-28-22-11-7-16(13-21(22)26)8-12-23(27)25-20-14-18(24)10-9-17(20)15-29-19-5-3-2-4-6-19/h2-14,26H,15H2,1H3,(H,25,27).
What are the key properties of N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 409.87 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67337593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).