butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate

C21H24O4 — CID 59000189

IUPACbutan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCC(C)OC(=O)C=Cc1cc(OC)cc(-c2ccc(OC)cc2)c1
InChIInChI=1S/C21H24O4/c1-5-15(2)25-21(22)11-6-16-12-18(14-20(13-16)24-4)17-7-9-19(23-3)10-8-17/h6-15H,5H2,1-4H3
InChIKeyDGUVXIGDDLMJTD-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.73
Rot. Bonds7

About butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate

butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate (PubChem CID 59000189) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate
PubChem CID59000189
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Namebutan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCC(C)OC(=O)C=Cc1cc(OC)cc(-c2ccc(OC)cc2)c1
InChIInChI=1S/C21H24O4/c1-5-15(2)25-21(22)11-6-16-12-18(14-20(13-16)24-4)17-7-9-19(23-3)10-8-17/h6-15H,5H2,1-4H3
InChIKeyDGUVXIGDDLMJTD-UHFFFAOYSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl (E)-3-(3-butan-2-yloxyphenyl)prop-2-enoate
CID 130331829
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665379
butan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 130331827
butan-2-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 130331874
(4-propanoylphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26691631
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
(E)-3-[3-methoxy-5-(6-methoxynaphthalen-2-yl)phenyl]-N-phenylprop-2-enamide
CID 59443460
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665644
azanium;octan-3-yl 3-(4-methoxyphenyl)prop-2-enoate;hydroxide
CID 161196227

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate (CID 59000189) is butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate is CCC(C)OC(=O)C=Cc1cc(OC)cc(-c2ccc(OC)cc2)c1.
What is the InChIKey of butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is DGUVXIGDDLMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-5-15(2)25-21(22)11-6-16-12-18(14-20(13-16)24-4)17-7-9-19(23-3)10-8-17/h6-15H,5H2,1-4H3.
What are the key properties of butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate?
butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-[3-methoxy-5-(4-methoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 59000189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).