[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

C16H19NO5 — CID 90287761

IUPAC[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NC2CC2)cc(OC)c1OC(C)=O
InChIInChI=1S/C16H19NO5/c1-10(18)22-16-13(20-2)8-11(9-14(16)21-3)4-7-15(19)17-12-5-6-12/h4,7-9,12H,5-6H2,1-3H3,(H,17,19)/b7-4+
InChIKeyLDLKKIJTNIYKGS-QPJJXVBHSA-N
MW305.33 g/mol
LogP1.92
Rot. Bonds6

About [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 90287761) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
PubChem CID90287761
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C/C(=O)NC2CC2)cc(OC)c1OC(C)=O
InChIInChI=1S/C16H19NO5/c1-10(18)22-16-13(20-2)8-11(9-14(16)21-3)4-7-15(19)17-12-5-6-12/h4,7-9,12H,5-6H2,1-3H3,(H,17,19)/b7-4+
InChIKeyLDLKKIJTNIYKGS-QPJJXVBHSA-N
XLogP1.92
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.92
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

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
[4-[(E)-3-[(4,4-dimethylcyclohexyl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 19004770
N-cyclopropyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 78911756
[2,6-dimethoxy-4-[3-oxo-3-(piperidin-1-ylamino)prop-1-enyl]phenyl] acetate
CID 154049010
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
methyl 4-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]-1-methylcyclohexane-1-carboxylate
CID 139608671
sodium 2-methoxy-4-[3-[(4-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenolate
CID 67752639
(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90634240
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
(E)-N-(2-hydroxycyclopentyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 14967664
(E)-N-cyclooctyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 30453199
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(4-methylcyclohexyl)prop-2-enamide
CID 74514644

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate (CID 90287761) is [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C/C(=O)NC2CC2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is LDLKKIJTNIYKGS-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19NO5/c1-10(18)22-16-13(20-2)8-11(9-14(16)21-3)4-7-15(19)17-12-5-6-12/h4,7-9,12H,5-6H2,1-3H3,(H,17,19)/b7-4+.
What are the key properties of [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate?
[4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 305.33 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 90287761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).