[4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate

C18H17NO4 — CID 141195177

IUPAC[4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1/C=C(\C(N)=O)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-12(20)23-15-9-8-14(17(11-15)22-2)10-16(18(19)21)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,19,21)/b16-10-
InChIKeyFLJYGHPKQNDAFH-YBEGLDIGSA-N
MW311.34 g/mol
LogP2.65
Rot. Bonds5

About [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate

[4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate (PubChem CID 141195177) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate
PubChem CID141195177
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name[4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)ccc1/C=C(\C(N)=O)c1ccccc1
InChIInChI=1S/C18H17NO4/c1-12(20)23-15-9-8-14(17(11-15)22-2)10-16(18(19)21)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,19,21)/b16-10-
InChIKeyFLJYGHPKQNDAFH-YBEGLDIGSA-N
XLogP2.65
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(3,4-dimethoxyphenyl) acetate
CID 593001
(Z)-3-(2,4-dimethoxyphenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83955645
3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide
CID 68774808
(Z)-3-(4-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239549
(Z)-3-(3-acetyloxyphenyl)-2-phenylprop-2-enoic acid
CID 102239542
(Z)-3-(4-methoxy-2-phenylmethoxyphenyl)-2-phenylprop-2-enoic acid
CID 22679856
(4-methoxy-3-propan-2-yloxyphenyl) acetate
CID 10656751
(Z)-3-[4-methoxy-2-[(2-methylphenyl)methoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20991953
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5183155

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate (CID 141195177) is [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate is COc1cc(OC(C)=O)ccc1/C=C(\C(N)=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate?
The InChIKey is FLJYGHPKQNDAFH-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12(20)23-15-9-8-14(17(11-15)22-2)10-16(18(19)21)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,19,21)/b16-10-.
What are the key properties of [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate?
[4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate has a molecular weight of 311.34 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-3-methoxyphenyl] acetate is sourced from PubChem (CID 141195177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).