[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate

C25H20O5 — CID 123758297

IUPAC[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(OC(=O)C=Cc2ccccc2)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C25H20O5/c1-28-23-18-21(29-24(26)16-12-19-8-4-2-5-9-19)14-15-22(23)30-25(27)17-13-20-10-6-3-7-11-20/h2-18H,1H3
InChIKeyPNAPYNRDURFGMH-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.93
Rot. Bonds7

About [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate

[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate (PubChem CID 123758297) has the molecular formula C25H20O5 and a molecular weight of 400.43 g/mol. Its IUPAC name is [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
PubChem CID123758297
Molecular FormulaC25H20O5
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(OC(=O)C=Cc2ccccc2)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C25H20O5/c1-28-23-18-21(29-24(26)16-12-19-8-4-2-5-9-19)14-15-22(23)30-25(27)17-13-20-10-6-3-7-11-20/h2-18H,1H3
InChIKeyPNAPYNRDURFGMH-UHFFFAOYSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.93
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'}

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 13178457
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
[4-[(carbamoylamino)methyl]-2-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233945
[4-[(acetylhydrazinylidene)methyl]-2-methoxyphenyl] 3-phenylprop-2-enoate
CID 5015541
[2-methoxy-4-[(phenylhydrazinylidene)methyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 129440523
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate (CID 123758297) is [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate is COc1cc(OC(=O)C=Cc2ccccc2)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate?
The InChIKey is PNAPYNRDURFGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O5/c1-28-23-18-21(29-24(26)16-12-19-8-4-2-5-9-19)14-15-22(23)30-25(27)17-13-20-10-6-3-7-11-20/h2-18H,1H3.
What are the key properties of [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate?
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate has a molecular weight of 400.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 123758297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).