N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide

C22H19ClN2O4 — CID 67338115

IUPACN-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cccc(Cl)c2OCc2ccncc2)cc1O
InChIInChI=1S/C22H19ClN2O4/c1-28-20-7-5-15(13-19(20)26)6-8-21(27)25-18-4-2-3-17(23)22(18)29-14-16-9-11-24-12-10-16/h2-13,26H,14H2,1H3,(H,25,27)
InChIKeyJIZZUQACKKBEFS-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.68
Rot. Bonds7

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

N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (PubChem CID 67338115) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
PubChem CID67338115
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC NameN-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2cccc(Cl)c2OCc2ccncc2)cc1O
InChIInChI=1S/C22H19ClN2O4/c1-28-20-7-5-15(13-19(20)26)6-8-21(27)25-18-4-2-3-17(23)22(18)29-14-16-9-11-24-12-10-16/h2-13,26H,14H2,1H3,(H,25,27)
InChIKeyJIZZUQACKKBEFS-UHFFFAOYSA-N
XLogP4.68
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-chloro-2-phenylmethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)but-3-en-2-one
CID 58387418
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[3-(pyridin-4-ylmethoxy)phenyl]but-3-en-2-one
CID 58387279
[5-[(E)-3-(3-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67340370
(E)-N-(3-chlorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 45376337
[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337881
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]phenyl]prop-2-enamide
CID 72710599
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 77378923
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67337593
N-(3-ethyl-2-prop-1-enylphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 91362807
(E)-N-(2-chlorophenyl)-3-(3-methoxy-2-phenylmethoxyphenyl)prop-2-enamide
CID 51057801

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide (CID 67338115) is N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2cccc(Cl)c2OCc2ccncc2)cc1O.
What is the InChIKey of N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
The InChIKey is JIZZUQACKKBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-28-20-7-5-15(13-19(20)26)6-8-21(27)25-18-4-2-3-17(23)22(18)29-14-16-9-11-24-12-10-16/h2-13,26H,14H2,1H3,(H,25,27).
What are the key properties of N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide?
N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide has a molecular weight of 410.86 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67338115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).