5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one

C27H22N2O3 — CID 44539913

IUPAC5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one
SMILESCC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccncc1
InChIInChI=1S/C27H22N2O3/c1-27(2)25(20-13-15-28-16-14-20)24(26(30)32-27)19-8-11-22(12-9-19)31-17-21-10-7-18-5-3-4-6-23(18)29-21/h3-16H,17H2,1-2H3
InChIKeyCREHZYPJXWVELF-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.45
Rot. Bonds5

About 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one

5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one (PubChem CID 44539913) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one
PubChem CID44539913
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one
SMILESCC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccncc1
InChIInChI=1S/C27H22N2O3/c1-27(2)25(20-13-15-28-16-14-20)24(26(30)32-27)19-8-11-22(12-9-19)31-17-21-10-7-18-5-3-4-6-23(18)29-21/h3-16H,17H2,1-2H3
InChIKeyCREHZYPJXWVELF-UHFFFAOYSA-N
XLogP5.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzoxiquine
CID 6855
Veliflapon
CID 123723
2-[4-(4-Pyridin-4-yl-isoxazol-5-yl)-phenoxymethyl]-quinoline
CID 11653755
3-[5-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-quinoline
CID 44372369
8-quinolyl (2Z)-3-phenylprop-2-enoate
CID 1550199
Kryptofix 5
CID 93310
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
Methyl 2-(4-((8-(3-methoxyphenyl)quinolin-6-yl)methoxy)phenyl)acetate
CID 49866268
quinolin-8-yl (E)-3-phenylprop-2-enoate
CID 701842
quinolin-8-yl (E)-3-(furan-2-yl)prop-2-enoate
CID 778948
1-{4-Methoxy-3-[(8-quinolinyloxy)methyl]phenyl}ethanone
CID 973526
(2-Morpholin-4-yl-2-oxoethyl) 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2358377

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one?
The IUPAC name of 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one (CID 44539913) is 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one.
What is the SMILES notation for 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one?
The canonical SMILES for 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one is CC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccncc1.
What is the InChIKey of 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one?
The InChIKey is CREHZYPJXWVELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c1-27(2)25(20-13-15-28-16-14-20)24(26(30)32-27)19-8-11-22(12-9-19)31-17-21-10-7-18-5-3-4-6-23(18)29-21/h3-16H,17H2,1-2H3.
What are the key properties of 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one?
5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one has a molecular weight of 422.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-one is sourced from PubChem (CID 44539913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).