[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate

C36H30O3 — CID 19171169

IUPAC[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)C(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30O3/c1-38-33-26-28(23-22-27-14-6-2-7-15-27)24-25-32(33)39-36(37)35(31-20-12-5-13-21-31)34(29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26,34-35H,1H3/b23-22+
InChIKeyOFLVZJBPQVMNJX-GHVJWSGMSA-N
MW510.63 g/mol
LogP8.39
Rot. Bonds9

About [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate (PubChem CID 19171169) has the molecular formula C36H30O3 and a molecular weight of 510.63 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate
PubChem CID19171169
Molecular FormulaC36H30O3
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)C(c1ccccc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H30O3/c1-38-33-26-28(23-22-27-14-6-2-7-15-27)24-25-32(33)39-36(37)35(31-20-12-5-13-21-31)34(29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26,34-35H,1H3/b23-22+
InChIKeyOFLVZJBPQVMNJX-GHVJWSGMSA-N
XLogP8.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
(4-formyl-2-methoxyphenyl) 2-methylpropanoate
CID 539829
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
(4-formyl-2-methoxyphenyl) (2S)-2-methoxypropanoate
CID 135271655
2-methoxy-5-[(Z)-2-phenylethenyl]phenol
CID 6473980
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19171202

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate (CID 19171169) is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate is COc1cc(/C=C/c2ccccc2)ccc1OC(=O)C(c1ccccc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate?
The InChIKey is OFLVZJBPQVMNJX-GHVJWSGMSA-N. The full InChI is InChI=1S/C36H30O3/c1-38-33-26-28(23-22-27-14-6-2-7-15-27)24-25-32(33)39-36(37)35(31-20-12-5-13-21-31)34(29-16-8-3-9-17-29)30-18-10-4-11-19-30/h2-26,34-35H,1H3/b23-22+.
What are the key properties of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate?
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate has a molecular weight of 510.63 g/mol, XLogP of 8.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2,3,3-triphenylpropanoate is sourced from PubChem (CID 19171169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).