[4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate

C23H18ClNO5 — CID 1262012

IUPAC[4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C23H18ClNO5/c1-15(26)25-20-4-2-3-18(13-20)22(27)29-14-16-5-7-17(8-6-16)23(28)30-21-11-9-19(24)10-12-21/h2-13H,14H2,1H3,(H,25,26)
InChIKeyPFQIDZPZYCNFEF-UHFFFAOYSA-N
MW423.85 g/mol
LogP4.87
Rot. Bonds6

About [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate

[4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate (PubChem CID 1262012) has the molecular formula C23H18ClNO5 and a molecular weight of 423.85 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate
PubChem CID1262012
Molecular FormulaC23H18ClNO5
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name[4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C23H18ClNO5/c1-15(26)25-20-4-2-3-18(13-20)22(27)29-14-16-5-7-17(8-6-16)23(28)30-21-11-9-19(24)10-12-21/h2-13H,14H2,1H3,(H,25,26)
InChIKeyPFQIDZPZYCNFEF-UHFFFAOYSA-N
XLogP4.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate?
The IUPAC name of [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate (CID 1262012) is [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate.
What is the SMILES notation for [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate?
The canonical SMILES for [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate?
The InChIKey is PFQIDZPZYCNFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO5/c1-15(26)25-20-4-2-3-18(13-20)22(27)29-14-16-5-7-17(8-6-16)23(28)30-21-11-9-19(24)10-12-21/h2-13H,14H2,1H3,(H,25,26).
What are the key properties of [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate?
[4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate has a molecular weight of 423.85 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)carbonylphenyl]methyl 3-acetamidobenzoate is sourced from PubChem (CID 1262012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).