(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate

C23H19ClFNO5 — CID 42234611

IUPAC(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate
SMILESCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C23H19ClFNO5/c1-12(27)26-19(9-13-4-2-5-14(25)8-13)23(29)31-21-11-20-17(10-18(21)24)15-6-3-7-16(15)22(28)30-20/h2,4-5,8,10-11,19H,3,6-7,9H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyIDIPKFXULBZFMS-IBGZPJMESA-N
MW443.86 g/mol
LogP3.73
Rot. Bonds5

About (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate

(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate (PubChem CID 42234611) has the molecular formula C23H19ClFNO5 and a molecular weight of 443.86 g/mol. Its IUPAC name is (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Name(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate
PubChem CID42234611
Molecular FormulaC23H19ClFNO5
Molecular Weight443.86 g/mol
Exact Mass443.09
IUPAC Name(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate
SMILESCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C23H19ClFNO5/c1-12(27)26-19(9-13-4-2-5-14(25)8-13)23(29)31-21-11-20-17(10-18(21)24)15-6-3-7-16(15)22(28)30-20/h2,4-5,8,10-11,19H,3,6-7,9H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyIDIPKFXULBZFMS-IBGZPJMESA-N
XLogP3.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 53.73
H-Bond Donors ≤ 51
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 (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate?
The IUPAC name of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate (CID 42234611) is (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate?
The canonical SMILES for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate is CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3.
What is the InChIKey of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate?
The InChIKey is IDIPKFXULBZFMS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19ClFNO5/c1-12(27)26-19(9-13-4-2-5-14(25)8-13)23(29)31-21-11-20-17(10-18(21)24)15-6-3-7-16(15)22(28)30-20/h2,4-5,8,10-11,19H,3,6-7,9H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate?
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate has a molecular weight of 443.86 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 42234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).