3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone

C27H27NO3 — CID 26842024

IUPAC3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone
SMILESCC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCCc5ccccc54)cc3)c2O1
InChIInChI=1S/C27H27NO3/c1-27(2)17-22-8-5-11-24(25(22)31-27)30-18-19-12-14-21(15-13-19)26(29)28-16-6-9-20-7-3-4-10-23(20)28/h3-5,7-8,10-15H,6,9,16-18H2,1-2H3
InChIKeyHKPLDAVOLQQTEU-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.57
Rot. Bonds4

About 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone (PubChem CID 26842024) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone
PubChem CID26842024
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone
SMILESCC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCCc5ccccc54)cc3)c2O1
InChIInChI=1S/C27H27NO3/c1-27(2)17-22-8-5-11-24(25(22)31-27)30-18-19-12-14-21(15-13-19)26(29)28-16-6-9-20-7-3-4-10-23(20)28/h3-5,7-8,10-15H,6,9,16-18H2,1-2H3
InChIKeyHKPLDAVOLQQTEU-UHFFFAOYSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone (CID 26842024) is 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone is CC1(C)Cc2cccc(OCc3ccc(C(=O)N4CCCc5ccccc54)cc3)c2O1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone?
The InChIKey is HKPLDAVOLQQTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)17-22-8-5-11-24(25(22)31-27)30-18-19-12-14-21(15-13-19)26(29)28-16-6-9-20-7-3-4-10-23(20)28/h3-5,7-8,10-15H,6,9,16-18H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone has a molecular weight of 413.52 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]phenyl]methanone is sourced from PubChem (CID 26842024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).