(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate

C22H27ClO4 — CID 2071877

IUPAC(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(Cl)c(C)c2)cc1OCC
InChIInChI=1S/C22H27ClO4/c1-4-6-13-26-20-11-7-17(15-21(20)25-5-2)8-12-22(24)27-18-9-10-19(23)16(3)14-18/h7,9-11,14-15H,4-6,8,12-13H2,1-3H3
InChIKeyJWNUHADSHCIBHK-UHFFFAOYSA-N
MW390.91 g/mol
LogP5.76
Rot. Bonds10

About (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate

(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate (PubChem CID 2071877) has the molecular formula C22H27ClO4 and a molecular weight of 390.91 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
PubChem CID2071877
Molecular FormulaC22H27ClO4
Molecular Weight390.91 g/mol
Exact Mass390.16
IUPAC Name(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(Cl)c(C)c2)cc1OCC
InChIInChI=1S/C22H27ClO4/c1-4-6-13-26-20-11-7-17(15-21(20)25-5-2)8-12-22(24)27-18-9-10-19(23)16(3)14-18/h7,9-11,14-15H,4-6,8,12-13H2,1-3H3
InChIKeyJWNUHADSHCIBHK-UHFFFAOYSA-N
XLogP5.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.91
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071868
[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 19237022
(4-chloro-3-methylphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221088
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
CID 19221915
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071888
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
CID 22687920
6-O-(4-chloro-3-methylphenyl) 1-O-pentyl hexanedioate
CID 91713910
3-(4-butoxy-3-ethoxyphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 2071769
6-O-(4-chloro-3-methylphenyl) 1-O-propyl hexanedioate
CID 91704904
7-O-(4-chloro-3-methylphenyl) 1-O-pentyl heptanedioate
CID 91717765
7-O-(4-chloro-3-methylphenyl) 1-O-undecyl heptanedioate
CID 91717787
5-O-(4-chloro-3-methylphenyl) 1-O-hexadecyl pentanedioate
CID 91707988

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The IUPAC name of (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate (CID 2071877) is (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate is CCCCOc1ccc(CCC(=O)Oc2ccc(Cl)c(C)c2)cc1OCC.
What is the InChIKey of (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The InChIKey is JWNUHADSHCIBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO4/c1-4-6-13-26-20-11-7-17(15-21(20)25-5-2)8-12-22(24)27-18-9-10-19(23)16(3)14-18/h7,9-11,14-15H,4-6,8,12-13H2,1-3H3.
What are the key properties of (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate?
(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate has a molecular weight of 390.91 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate is sourced from PubChem (CID 2071877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).