[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate

C23H25NO6 — CID 90989358

IUPAC[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C=CC(=O)Oc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C23H25NO6/c1-4-5-6-22(26)30-20-13-7-17(15-21(20)28-3)8-14-23(27)29-19-11-9-18(10-12-19)24-16(2)25/h7-15H,4-6H2,1-3H3,(H,24,25)
InChIKeyALULLNWBQZEUPJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.37
Rot. Bonds9

About [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate

[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate (PubChem CID 90989358) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate.

Molecular Properties

Compound Name[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
PubChem CID90989358
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate
SMILESCCCCC(=O)Oc1ccc(C=CC(=O)Oc2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C23H25NO6/c1-4-5-6-22(26)30-20-13-7-17(15-21(20)28-3)8-14-23(27)29-19-11-9-18(10-12-19)24-16(2)25/h7-15H,4-6H2,1-3H3,(H,24,25)
InChIKeyALULLNWBQZEUPJ-UHFFFAOYSA-N
XLogP4.37
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.37
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

(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
3-O-[4-[(1E,6E)-7-[4-[3-(4-acetamidophenoxy)-2-methyl-3-oxopropanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] 1-O-(4-acetamidophenyl) 2-methylpropanedioate
CID 134452434
N-(4-butoxyphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2788614
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate?
The IUPAC name of [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate (CID 90989358) is [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate.
What is the SMILES notation for [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate?
The canonical SMILES for [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate is CCCCC(=O)Oc1ccc(C=CC(=O)Oc2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate?
The InChIKey is ALULLNWBQZEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-4-5-6-22(26)30-20-13-7-17(15-21(20)28-3)8-14-23(27)29-19-11-9-18(10-12-19)24-16(2)25/h7-15H,4-6H2,1-3H3,(H,24,25).
What are the key properties of [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate?
[4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate has a molecular weight of 411.45 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-acetamidophenoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] pentanoate is sourced from PubChem (CID 90989358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).