[(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone

C25H20N2O4 — CID 90656101

IUPAC[(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
SMILESO=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(OCc3ccccc3)ccc2C1
InChIInChI=1S/C25H20N2O4/c28-24(25-27-14-23(31-25)21-8-4-5-11-26-21)19-12-18-9-10-20(13-22(18)30-16-19)29-15-17-6-2-1-3-7-17/h1-11,13-14,19H,12,15-16H2/t19-/m0/s1
InChIKeyLKKWQRMAYIEENV-IBGZPJMESA-N
MW412.45 g/mol
LogP4.75
Rot. Bonds6

About [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone

[(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone (PubChem CID 90656101) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
PubChem CID90656101
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
SMILESO=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(OCc3ccccc3)ccc2C1
InChIInChI=1S/C25H20N2O4/c28-24(25-27-14-23(31-25)21-8-4-5-11-26-21)19-12-18-9-10-20(13-22(18)30-16-19)29-15-17-6-2-1-3-7-17/h1-11,13-14,19H,12,15-16H2/t19-/m0/s1
InChIKeyLKKWQRMAYIEENV-IBGZPJMESA-N
XLogP4.75
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
The IUPAC name of [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone (CID 90656101) is [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone.
What is the SMILES notation for [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
The canonical SMILES for [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone is O=C(c1ncc(-c2ccccn2)o1)[C@@H]1COc2cc(OCc3ccccc3)ccc2C1.
What is the InChIKey of [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
The InChIKey is LKKWQRMAYIEENV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20N2O4/c28-24(25-27-14-23(31-25)21-8-4-5-11-26-21)19-12-18-9-10-20(13-22(18)30-16-19)29-15-17-6-2-1-3-7-17/h1-11,13-14,19H,12,15-16H2/t19-/m0/s1.
What are the key properties of [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone?
[(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone has a molecular weight of 412.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-3-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone is sourced from PubChem (CID 90656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).