ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate

C26H27ClO3 — CID 118198123

IUPACethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2ccc(C)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H27ClO3/c1-5-30-26(28)13-9-20-15-22(29-4)10-12-24(20)19-8-11-23(18(3)14-19)21-7-6-17(2)25(27)16-21/h6-8,10-12,14-16H,5,9,13H2,1-4H3
InChIKeyIONDLLHUDXXRMN-UHFFFAOYSA-N
MW422.95 g/mol
LogP6.80
Rot. Bonds7

About ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate

ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate (PubChem CID 118198123) has the molecular formula C26H27ClO3 and a molecular weight of 422.95 g/mol. Its IUPAC name is ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate
PubChem CID118198123
Molecular FormulaC26H27ClO3
Molecular Weight422.95 g/mol
Exact Mass422.16
IUPAC Nameethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate
SMILESCCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2ccc(C)c(Cl)c2)c(C)c1
InChIInChI=1S/C26H27ClO3/c1-5-30-26(28)13-9-20-15-22(29-4)10-12-24(20)19-8-11-23(18(3)14-19)21-7-6-17(2)25(27)16-21/h6-8,10-12,14-16H,5,9,13H2,1-4H3
InChIKeyIONDLLHUDXXRMN-UHFFFAOYSA-N
XLogP6.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoate
CID 52918587
3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methylphenyl]propanoic acid
CID 118198119
methane;3-[5-methoxy-2-[3-methyl-4-(3-methylphenyl)phenyl]phenyl]propanoic acid
CID 162205972
ethyl 3-(2-bromo-5-methoxyphenyl)propanoate
CID 15662339
2-chloro-4-(4-methoxy-2-methylphenyl)benzoic acid
CID 53226266
ethyl 3-(4-chloro-2,5-dimethylphenyl)propanoate
CID 91605979
[4-(2-chloro-4-methoxyphenyl)-2-methylphenyl]methanol
CID 70235094
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
2-chloro-4-methoxy-1-methylbenzene
CID 6951757
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
ethyl 3-[5-acetamido-2-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 70806282
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate?
The IUPAC name of ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate (CID 118198123) is ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate is CCOC(=O)CCc1cc(OC)ccc1-c1ccc(-c2ccc(C)c(Cl)c2)c(C)c1.
What is the InChIKey of ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate?
The InChIKey is IONDLLHUDXXRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClO3/c1-5-30-26(28)13-9-20-15-22(29-4)10-12-24(20)19-8-11-23(18(3)14-19)21-7-6-17(2)25(27)16-21/h6-8,10-12,14-16H,5,9,13H2,1-4H3.
What are the key properties of ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate?
ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate has a molecular weight of 422.95 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(3-chloro-4-methylphenyl)-3-methylphenyl]-5-methoxyphenyl]propanoate is sourced from PubChem (CID 118198123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).