[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C24H21ClN2O5 — CID 67337881

IUPAC[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(OCc3ccncc3)c2)cc1OC(C)=O
InChIInChI=1S/C24H21ClN2O5/c1-16(28)32-23-13-17(3-7-21(23)30-2)4-8-24(29)27-19-5-6-20(25)22(14-19)31-15-18-9-11-26-12-10-18/h3-14H,15H2,1-2H3,(H,27,29)/b8-4+
InChIKeySSVHQRPWTSBZCG-XBXARRHUSA-N
MW452.89 g/mol
LogP4.90
Rot. Bonds8

About [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 67337881) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID67337881
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(OCc3ccncc3)c2)cc1OC(C)=O
InChIInChI=1S/C24H21ClN2O5/c1-16(28)32-23-13-17(3-7-21(23)30-2)4-8-24(29)27-19-5-6-20(25)22(14-19)31-15-18-9-11-26-12-10-18/h3-14H,15H2,1-2H3,(H,27,29)/b8-4+
InChIKeySSVHQRPWTSBZCG-XBXARRHUSA-N
XLogP4.90
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
3-(3,4-dimethoxyphenyl)-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 991012
N-[3-chloro-2-(pyridin-4-ylmethoxy)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67338115
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 39953622
(E)-3-(3-chloro-4-methylphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26695081
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 67047065
(E)-N-(3-chloro-4-methoxyphenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5449139
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 1182771
N-(3,4-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 5046140

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 67337881) is [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(OCc3ccncc3)c2)cc1OC(C)=O.
What is the InChIKey of [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is SSVHQRPWTSBZCG-XBXARRHUSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-16(28)32-23-13-17(3-7-21(23)30-2)4-8-24(29)27-19-5-6-20(25)22(14-19)31-15-18-9-11-26-12-10-18/h3-14H,15H2,1-2H3,(H,27,29)/b8-4+.
What are the key properties of [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 452.89 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-3-[4-chloro-3-(pyridin-4-ylmethoxy)anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 67337881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).