[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate

C29H25ClO4 — CID 19171250

IUPAC[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCOc1cc(/C=C/c2cccc3ccccc23)ccc1OC(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C29H25ClO4/c1-19-15-24(16-20(2)29(19)30)33-18-28(31)34-26-14-12-21(17-27(26)32-3)11-13-23-9-6-8-22-7-4-5-10-25(22)23/h4-17H,18H2,1-3H3/b13-11+
InChIKeyIUNPHCHKWKMSSS-ACCUITESSA-N
MW472.97 g/mol
LogP7.27
Rot. Bonds7

About [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate

[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate (PubChem CID 19171250) has the molecular formula C29H25ClO4 and a molecular weight of 472.97 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
PubChem CID19171250
Molecular FormulaC29H25ClO4
Molecular Weight472.97 g/mol
Exact Mass472.14
IUPAC Name[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
SMILESCOc1cc(/C=C/c2cccc3ccccc23)ccc1OC(=O)COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C29H25ClO4/c1-19-15-24(16-20(2)29(19)30)33-18-28(31)34-26-14-12-21(17-27(26)32-3)11-13-23-9-6-8-22-7-4-5-10-25(22)23/h4-17H,18H2,1-3H3/b13-11+
InChIKeyIUNPHCHKWKMSSS-ACCUITESSA-N
XLogP7.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 57.27
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-naphthalen-1-ylethenyl]phenyl] 2-(4-phenylphenoxy)acetate
CID 19171263
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19171238
[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
[2-methoxy-4-(2-phenylethenyl)phenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 5202902
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 19171210
(E)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-(2-methoxynaphthalen-1-yl)prop-2-enoic acid
CID 7139986
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The IUPAC name of [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate (CID 19171250) is [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate is COc1cc(/C=C/c2cccc3ccccc23)ccc1OC(=O)COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
The InChIKey is IUNPHCHKWKMSSS-ACCUITESSA-N. The full InChI is InChI=1S/C29H25ClO4/c1-19-15-24(16-20(2)29(19)30)33-18-28(31)34-26-14-12-21(17-27(26)32-3)11-13-23-9-6-8-22-7-4-5-10-25(22)23/h4-17H,18H2,1-3H3/b13-11+.
What are the key properties of [2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate?
[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate has a molecular weight of 472.97 g/mol, XLogP of 7.27, 7 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-naphthalen-1-ylethenyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate is sourced from PubChem (CID 19171250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).