[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

C21H20ClNO5 — CID 108764762

IUPAC[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NC2CCOc3ccc(Cl)cc32)ccc1OC(C)=O
InChIInChI=1S/C21H20ClNO5/c1-13(24)28-19-6-3-14(11-20(19)26-2)4-8-21(25)23-17-9-10-27-18-7-5-15(22)12-16(17)18/h3-8,11-12,17H,9-10H2,1-2H3,(H,23,25)/b8-4+
InChIKeyPWMRTLAAUVLXJF-XBXARRHUSA-N
MW401.85 g/mol
LogP3.93
Rot. Bonds5

About [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate

[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 108764762) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID108764762
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Name[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NC2CCOc3ccc(Cl)cc32)ccc1OC(C)=O
InChIInChI=1S/C21H20ClNO5/c1-13(24)28-19-6-3-14(11-20(19)26-2)4-8-21(25)23-17-9-10-27-18-7-5-15(22)12-16(17)18/h3-8,11-12,17H,9-10H2,1-2H3,(H,23,25)/b8-4+
InChIKeyPWMRTLAAUVLXJF-XBXARRHUSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 108757483
(E)-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 108764745
(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46524362
[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
(E)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170806
(E)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 59170948
3-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-1,1-diethylurea
CID 108742260
methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
CID 139608671
(E)-3-(3,4-dimethoxyphenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]prop-2-enamide
CID 99996975
(E)-N-(3,4-dihydro-2H-chromen-4-yl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46813693
4-chloro-N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 108764686

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate (CID 108764762) is [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C/C(=O)NC2CCOc3ccc(Cl)cc32)ccc1OC(C)=O.
What is the InChIKey of [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is PWMRTLAAUVLXJF-XBXARRHUSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-13(24)28-19-6-3-14(11-20(19)26-2)4-8-21(25)23-17-9-10-27-18-7-5-15(22)12-16(17)18/h3-8,11-12,17H,9-10H2,1-2H3,(H,23,25)/b8-4+.
What are the key properties of [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 401.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(6-chloro-3,4-dihydro-2H-chromen-4-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108764762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).