(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate

C18H19ClO4 — CID 19221915

IUPAC(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
SMILESCCOc1ccc(CCC(=O)Oc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H19ClO4/c1-3-22-16-10-4-13(12-17(16)21-2)5-11-18(20)23-15-8-6-14(19)7-9-15/h4,6-10,12H,3,5,11H2,1-2H3
InChIKeyCRDNAMNQISTPCO-UHFFFAOYSA-N
MW334.80 g/mol
LogP4.29
Rot. Bonds7

About (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate

(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate (PubChem CID 19221915) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
PubChem CID19221915
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate
SMILESCCOc1ccc(CCC(=O)Oc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C18H19ClO4/c1-3-22-16-10-4-13(12-17(16)21-2)5-11-18(20)23-15-8-6-14(19)7-9-15/h4,6-10,12H,3,5,11H2,1-2H3
InChIKeyCRDNAMNQISTPCO-UHFFFAOYSA-N
XLogP4.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)carbamoyl]phenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 19237022
3-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]propanamide
CID 46478795
(4-propan-2-ylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071868
(4-chloro-3-methylphenyl) 3-(4-butoxy-3-ethoxyphenyl)propanoate
CID 2071877
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
(2-ethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221084
3-(4-ethoxy-3-methoxyphenyl)-N-ethylpropanamide
CID 58655084
N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 23103259
methyl 3-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]propanoate
CID 108891767
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
1-(4-chlorophenyl)ethyl 3-(3,4-dimethoxyphenyl)propanoate
CID 75981430

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate?
The IUPAC name of (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate (CID 19221915) is (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate?
The canonical SMILES for (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate is CCOc1ccc(CCC(=O)Oc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate?
The InChIKey is CRDNAMNQISTPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-3-22-16-10-4-13(12-17(16)21-2)5-11-18(20)23-15-8-6-14(19)7-9-15/h4,6-10,12H,3,5,11H2,1-2H3.
What are the key properties of (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate?
(4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate has a molecular weight of 334.80 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-(4-ethoxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 19221915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).