(4-propylphenyl) 4-(4-chlorophenoxy)butanoate

C19H21ClO3 — CID 19184295

IUPAC(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
SMILESCCCc1ccc(OC(=O)CCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3/c1-2-4-15-6-10-18(11-7-15)23-19(21)5-3-14-22-17-12-8-16(20)9-13-17/h6-13H,2-5,14H2,1H3
InChIKeyPKDSOJRYDPWCKN-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.06
Rot. Bonds8

About (4-propylphenyl) 4-(4-chlorophenoxy)butanoate

(4-propylphenyl) 4-(4-chlorophenoxy)butanoate (PubChem CID 19184295) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is (4-propylphenyl) 4-(4-chlorophenoxy)butanoate.

Molecular Properties

Compound Name(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
PubChem CID19184295
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
SMILESCCCc1ccc(OC(=O)CCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO3/c1-2-4-15-6-10-18(11-7-15)23-19(21)5-3-14-22-17-12-8-16(20)9-13-17/h6-13H,2-5,14H2,1H3
InChIKeyPKDSOJRYDPWCKN-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) pentanoate
CID 532709
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
(4-hexadecylphenyl) dodecanoate
CID 70230954
[4-[4-[5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoyloxy]phenyl]phenyl] 5-[4-[(4-butylphenyl)diazenyl]phenoxy]pentanoate
CID 132609961
methyl 3-[4-[3-(4-chloroanilino)propoxy]phenyl]propanoate
CID 14882869
3-(4-chlorophenyl)-N-(4-pentoxyphenyl)propanamide
CID 19220836

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 4-(4-chlorophenoxy)butanoate?
The IUPAC name of (4-propylphenyl) 4-(4-chlorophenoxy)butanoate (CID 19184295) is (4-propylphenyl) 4-(4-chlorophenoxy)butanoate.
What is the SMILES notation for (4-propylphenyl) 4-(4-chlorophenoxy)butanoate?
The canonical SMILES for (4-propylphenyl) 4-(4-chlorophenoxy)butanoate is CCCc1ccc(OC(=O)CCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-propylphenyl) 4-(4-chlorophenoxy)butanoate?
The InChIKey is PKDSOJRYDPWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-2-4-15-6-10-18(11-7-15)23-19(21)5-3-14-22-17-12-8-16(20)9-13-17/h6-13H,2-5,14H2,1H3.
What are the key properties of (4-propylphenyl) 4-(4-chlorophenoxy)butanoate?
(4-propylphenyl) 4-(4-chlorophenoxy)butanoate has a molecular weight of 332.83 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 4-(4-chlorophenoxy)butanoate is sourced from PubChem (CID 19184295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).