propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate

C26H20ClFO6 — CID 2031724

IUPACpropyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H20ClFO6/c1-2-12-31-26(30)16-6-8-17(9-7-16)34-24-15-33-23-13-18(10-11-19(23)25(24)29)32-14-20-21(27)4-3-5-22(20)28/h3-11,13,15H,2,12,14H2,1H3
InChIKeyRVZNPZHYPHFHQX-UHFFFAOYSA-N
MW482.89 g/mol
LogP6.52
Rot. Bonds8

About propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate

propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate (PubChem CID 2031724) has the molecular formula C26H20ClFO6 and a molecular weight of 482.89 g/mol. Its IUPAC name is propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
PubChem CID2031724
Molecular FormulaC26H20ClFO6
Molecular Weight482.89 g/mol
Exact Mass482.09
IUPAC Namepropyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H20ClFO6/c1-2-12-31-26(30)16-6-8-17(9-7-16)34-24-15-33-23-13-18(10-11-19(23)25(24)29)32-14-20-21(27)4-3-5-22(20)28/h3-11,13,15H,2,12,14H2,1H3
InChIKeyRVZNPZHYPHFHQX-UHFFFAOYSA-N
XLogP6.52
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate (CID 2031724) is propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2coc3cc(OCc4c(F)cccc4Cl)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is RVZNPZHYPHFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFO6/c1-2-12-31-26(30)16-6-8-17(9-7-16)34-24-15-33-23-13-18(10-11-19(23)25(24)29)32-14-20-21(27)4-3-5-22(20)28/h3-11,13,15H,2,12,14H2,1H3.
What are the key properties of propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate?
propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 482.89 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-[(2-chloro-6-fluorophenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 2031724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).