[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate

C23H14Cl2O5 — CID 2271814

IUPAC[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc23)cc1
InChIInChI=1S/C23H14Cl2O5/c1-28-15-5-2-13(3-6-15)19-12-22(26)30-21-11-16(7-9-17(19)21)29-23(27)18-8-4-14(24)10-20(18)25/h2-12H,1H3
InChIKeyJYRJQHWFUKVBRU-UHFFFAOYSA-N
MW441.27 g/mol
LogP5.99
Rot. Bonds4

About [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate

[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate (PubChem CID 2271814) has the molecular formula C23H14Cl2O5 and a molecular weight of 441.27 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate
PubChem CID2271814
Molecular FormulaC23H14Cl2O5
Molecular Weight441.27 g/mol
Exact Mass440.02
IUPAC Name[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate
SMILESCOc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc23)cc1
InChIInChI=1S/C23H14Cl2O5/c1-28-15-5-2-13(3-6-15)19-12-22(26)30-21-11-16(7-9-17(19)21)29-23(27)18-8-4-14(24)10-20(18)25/h2-12H,1H3
InChIKeyJYRJQHWFUKVBRU-UHFFFAOYSA-N
XLogP5.99
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.27
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate?
The IUPAC name of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate (CID 2271814) is [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate is COc1ccc(-c2cc(=O)oc3cc(OC(=O)c4ccc(Cl)cc4Cl)ccc23)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate?
The InChIKey is JYRJQHWFUKVBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2O5/c1-28-15-5-2-13(3-6-15)19-12-22(26)30-21-11-16(7-9-17(19)21)29-23(27)18-8-4-14(24)10-20(18)25/h2-12H,1H3.
What are the key properties of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate?
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate has a molecular weight of 441.27 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 2271814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).