6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one

C18H14ClNO3 — CID 5272800

IUPAC6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(C3=NCCO3)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C18H14ClNO3/c19-13-5-6-16-14(9-13)15(21)10-17(23-16)11-1-3-12(4-2-11)18-20-7-8-22-18/h1-6,9,17H,7-8,10H2
InChIKeyKBHFFHCQEGQUTF-UHFFFAOYSA-N
MW327.77 g/mol
LogP3.82
Rot. Bonds2

About 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one

6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 5272800) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one
PubChem CID5272800
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(C3=NCCO3)cc2)Oc2ccc(Cl)cc21
InChIInChI=1S/C18H14ClNO3/c19-13-5-6-16-14(9-13)15(21)10-17(23-16)11-1-3-12(4-2-11)18-20-7-8-22-18/h1-6,9,17H,7-8,10H2
InChIKeyKBHFFHCQEGQUTF-UHFFFAOYSA-N
XLogP3.82
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one (CID 5272800) is 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one is O=C1CC(c2ccc(C3=NCCO3)cc2)Oc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is KBHFFHCQEGQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-13-5-6-16-14(9-13)15(21)10-17(23-16)11-1-3-12(4-2-11)18-20-7-8-22-18/h1-6,9,17H,7-8,10H2.
What are the key properties of 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one?
6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 327.77 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 5272800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).