[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

C31H36O4 — CID 19171210

IUPAC[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C31H36O4/c1-30(2,3)22-31(4,5)25-15-17-26(18-16-25)34-21-29(32)35-27-19-14-24(20-28(27)33-6)13-12-23-10-8-7-9-11-23/h7-20H,21-22H2,1-6H3/b13-12+
InChIKeyBIFPGIHJQQVBHT-OUKQBFOZSA-N
MW472.63 g/mol
LogP7.56
Rot. Bonds9

About [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (PubChem CID 19171210) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
PubChem CID19171210
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
SMILESCOc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C31H36O4/c1-30(2,3)22-31(4,5)25-15-17-26(18-16-25)34-21-29(32)35-27-19-14-24(20-28(27)33-6)13-12-23-10-8-7-9-11-23/h7-20H,21-22H2,1-6H3/b13-12+
InChIKeyBIFPGIHJQQVBHT-OUKQBFOZSA-N
XLogP7.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19171202
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(2-methylphenoxy)acetate
CID 23996757
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 19227819
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-phenylphenoxy)acetate
CID 19171263
[2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6103011
ethyl (E)-2-cyano-3-[3-methoxy-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]oxyphenyl]prop-2-enoate
CID 19179379
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19167157
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The IUPAC name of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate (CID 19171210) is [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The canonical SMILES for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is COc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
The InChIKey is BIFPGIHJQQVBHT-OUKQBFOZSA-N. The full InChI is InChI=1S/C31H36O4/c1-30(2,3)22-31(4,5)25-15-17-26(18-16-25)34-21-29(32)35-27-19-14-24(20-28(27)33-6)13-12-23-10-8-7-9-11-23/h7-20H,21-22H2,1-6H3/b13-12+.
What are the key properties of [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate?
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate has a molecular weight of 472.63 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate is sourced from PubChem (CID 19171210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).