ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate

C25H19ClO5 — CID 57381232

IUPACethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate
SMILESCCOC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C25H19ClO5/c1-2-29-25(28)23-22(31-24(27)17-8-4-3-5-9-17)20-11-7-6-10-19(20)21(30-23)16-12-14-18(26)15-13-16/h3-15,21H,2H2,1H3/t21-/m0/s1
InChIKeyLDUSPHWDUQRBAU-NRFANRHFSA-N
MW434.88 g/mol
LogP5.55
Rot. Bonds5

About ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate

ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate (PubChem CID 57381232) has the molecular formula C25H19ClO5 and a molecular weight of 434.88 g/mol. Its IUPAC name is ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate
PubChem CID57381232
Molecular FormulaC25H19ClO5
Molecular Weight434.88 g/mol
Exact Mass434.09
IUPAC Nameethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate
SMILESCCOC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2[C@H](c2ccc(Cl)cc2)O1
InChIInChI=1S/C25H19ClO5/c1-2-29-25(28)23-22(31-24(27)17-8-4-3-5-9-17)20-11-7-6-10-19(20)21(30-23)16-12-14-18(26)15-13-16/h3-15,21H,2H2,1H3/t21-/m0/s1
InChIKeyLDUSPHWDUQRBAU-NRFANRHFSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.88
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate?
The IUPAC name of ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate (CID 57381232) is ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate.
What is the SMILES notation for ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate?
The canonical SMILES for ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate is CCOC(=O)C1=C(OC(=O)c2ccccc2)c2ccccc2[C@H](c2ccc(Cl)cc2)O1.
What is the InChIKey of ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate?
The InChIKey is LDUSPHWDUQRBAU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H19ClO5/c1-2-29-25(28)23-22(31-24(27)17-8-4-3-5-9-17)20-11-7-6-10-19(20)21(30-23)16-12-14-18(26)15-13-16/h3-15,21H,2H2,1H3/t21-/m0/s1.
What are the key properties of ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate?
ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate has a molecular weight of 434.88 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate is sourced from PubChem (CID 57381232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).