ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate

C20H19ClFNO3 — CID 140867636

IUPACethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate
SMILESCCOC(=O)C(CCCc1ccc(-c2cc(Cl)ccc2F)cc1)N=C=O
InChIInChI=1S/C20H19ClFNO3/c1-2-26-20(25)19(23-13-24)5-3-4-14-6-8-15(9-7-14)17-12-16(21)10-11-18(17)22/h6-12,19H,2-5H2,1H3
InChIKeyDAHMKOVUSUCFNK-UHFFFAOYSA-N
MW375.83 g/mol
LogP4.74
Rot. Bonds8

About ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate

ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate (PubChem CID 140867636) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate
PubChem CID140867636
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Nameethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate
SMILESCCOC(=O)C(CCCc1ccc(-c2cc(Cl)ccc2F)cc1)N=C=O
InChIInChI=1S/C20H19ClFNO3/c1-2-26-20(25)19(23-13-24)5-3-4-14-6-8-15(9-7-14)17-12-16(21)10-11-18(17)22/h6-12,19H,2-5H2,1H3
InChIKeyDAHMKOVUSUCFNK-UHFFFAOYSA-N
XLogP4.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate?
The IUPAC name of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate (CID 140867636) is ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate.
What is the SMILES notation for ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate?
The canonical SMILES for ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate is CCOC(=O)C(CCCc1ccc(-c2cc(Cl)ccc2F)cc1)N=C=O.
What is the InChIKey of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate?
The InChIKey is DAHMKOVUSUCFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c1-2-26-20(25)19(23-13-24)5-3-4-14-6-8-15(9-7-14)17-12-16(21)10-11-18(17)22/h6-12,19H,2-5H2,1H3.
What are the key properties of ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate?
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate has a molecular weight of 375.83 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-isocyanatopentanoate is sourced from PubChem (CID 140867636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).