(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate

C21H20O7 — CID 71569085

IUPAC(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cccc(OC)c2C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C21H20O7/c1-13(22)21-17(25-3)6-5-7-18(21)28-20(24)11-9-15-8-10-16(27-14(2)23)19(12-15)26-4/h5-12H,1-4H3/b11-9+
InChIKeyJLMSBGUKTKIYPR-PKNBQFBNSA-N
MW384.38 g/mol
LogP3.45
Rot. Bonds7

About (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate

(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 71569085) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
PubChem CID71569085
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2cccc(OC)c2C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C21H20O7/c1-13(22)21-17(25-3)6-5-7-18(21)28-20(24)11-9-15-8-10-16(27-14(2)23)19(12-15)26-4/h5-12H,1-4H3/b11-9+
InChIKeyJLMSBGUKTKIYPR-PKNBQFBNSA-N
XLogP3.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate (CID 71569085) is (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2cccc(OC)c2C(C)=O)ccc1OC(C)=O.
What is the InChIKey of (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is JLMSBGUKTKIYPR-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H20O7/c1-13(22)21-17(25-3)6-5-7-18(21)28-20(24)11-9-15-8-10-16(27-14(2)23)19(12-15)26-4/h5-12H,1-4H3/b11-9+.
What are the key properties of (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate?
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71569085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).