(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate

C23H26O5 — CID 19221683

IUPAC(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)ccc1OCCC(C)C
InChIInChI=1S/C23H26O5/c1-16(2)13-14-27-21-11-5-18(15-22(21)26-4)6-12-23(25)28-20-9-7-19(8-10-20)17(3)24/h5-12,15-16H,13-14H2,1-4H3/b12-6+
InChIKeyXGOZSBYABYPJAG-WUXMJOGZSA-N
MW382.46 g/mol
LogP4.94
Rot. Bonds9

About (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate

(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 19221683) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
PubChem CID19221683
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)ccc1OCCC(C)C
InChIInChI=1S/C23H26O5/c1-16(2)13-14-27-21-11-5-18(15-22(21)26-4)6-12-23(25)28-20-9-7-19(8-10-20)17(3)24/h5-12,15-16H,13-14H2,1-4H3/b12-6+
InChIKeyXGOZSBYABYPJAG-WUXMJOGZSA-N
XLogP4.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221660
[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221671
(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221662
(4-acetylphenyl) (E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 19185071
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-acetylphenyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8763804
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (CID 19221683) is (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C(C)=O)cc2)ccc1OCCC(C)C.
What is the InChIKey of (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The InChIKey is XGOZSBYABYPJAG-WUXMJOGZSA-N. The full InChI is InChI=1S/C23H26O5/c1-16(2)13-14-27-21-11-5-18(15-22(21)26-4)6-12-23(25)28-20-9-7-19(8-10-20)17(3)24/h5-12,15-16H,13-14H2,1-4H3/b12-6+.
What are the key properties of (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 19221683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).