ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate

C21H23ClO4 — CID 513084

IUPACethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C21H23ClO4/c1-3-25-21(24)16-9-11-18(12-10-16)26-13-5-4-6-20(23)17-8-7-15(2)19(22)14-17/h7-12,14H,3-6,13H2,1-2H3
InChIKeyBKYWFGJOAMVSCY-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.26
Rot. Bonds9

About ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate

ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate (PubChem CID 513084) has the molecular formula C21H23ClO4 and a molecular weight of 374.86 g/mol. Its IUPAC name is ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
PubChem CID513084
Molecular FormulaC21H23ClO4
Molecular Weight374.86 g/mol
Exact Mass374.13
IUPAC Nameethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C21H23ClO4/c1-3-25-21(24)16-9-11-18(12-10-16)26-13-5-4-6-20(23)17-8-7-15(2)19(22)14-17/h7-12,14H,3-6,13H2,1-2H3
InChIKeyBKYWFGJOAMVSCY-UHFFFAOYSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate 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

ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
(4-butoxyphenyl)-(3-chloro-4-methylphenyl)methanone
CID 107561455
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
(3-chloro-4-methylphenyl)-(4-octoxyphenyl)methanone
CID 20667937
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate?
The IUPAC name of ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate (CID 513084) is ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate.
What is the SMILES notation for ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate?
The canonical SMILES for ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate is CCOC(=O)c1ccc(OCCCCC(=O)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate?
The InChIKey is BKYWFGJOAMVSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO4/c1-3-25-21(24)16-9-11-18(12-10-16)26-13-5-4-6-20(23)17-8-7-15(2)19(22)14-17/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate?
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate has a molecular weight of 374.86 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate is sourced from PubChem (CID 513084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).