4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

C29H30ClF2NO5 — CID 161296748

IUPAC4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)ccc1OCCF
InChIInChI=1S/C29H30ClF2NO5/c1-28(2)16-38-27-19(28)15-25(33-26(27)18-5-7-21(32)20(30)13-18)29(3,35)10-9-22(34)17-6-8-23(37-12-11-31)24(14-17)36-4/h5-8,13-15,35H,9-12,16H2,1-4H3
InChIKeyMWXYGZAEMBOVQW-UHFFFAOYSA-N
MW546.01 g/mol
LogP6.44
Rot. Bonds10

About 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (PubChem CID 161296748) has the molecular formula C29H30ClF2NO5 and a molecular weight of 546.01 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
PubChem CID161296748
Molecular FormulaC29H30ClF2NO5
Molecular Weight546.01 g/mol
Exact Mass545.18
IUPAC Name4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
SMILESCOc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)ccc1OCCF
InChIInChI=1S/C29H30ClF2NO5/c1-28(2)16-38-27-19(28)15-25(33-26(27)18-5-7-21(32)20(30)13-18)29(3,35)10-9-22(34)17-6-8-23(37-12-11-31)24(14-17)36-4/h5-8,13-15,35H,9-12,16H2,1-4H3
InChIKeyMWXYGZAEMBOVQW-UHFFFAOYSA-N
XLogP6.44
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.01
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one with MolForge

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Related Compounds

1-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 159935094
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 157438514
4-[7-(3-chloro-4-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 162103583
(4R)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one;bis(1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[7-(4-fluoro-3-methylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one);(4S)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[7-(4-fluoro-3-methylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one;(4R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[7-(4-fluoro-3-methylphenyl)-2,3-dihydrofuro[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one;1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
CID 167665067
4-[3,3-dimethyl-7-(7-methyl-1H-indol-3-yl)-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one
CID 158718149
(4S)-4-[(3S)-3-(anilinomethyl)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 167707796
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 158034139
(4R)-4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 161416959
(4R)-4-[(3S)-7-(4-fluorophenyl)-3-(hydroxyamino)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[4-[(2R)-2-hydroxypropoxy]-3-methoxyphenyl]pentan-1-one
CID 162172091
(3R)-N-cyclopropylsulfonyl-7-(4-fluorophenyl)-5-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridine-3-carboxamide
CID 167610833
(4R)-1-(4-cyclopropyloxy-3-methoxyphenyl)-5,5,5-trifluoro-4-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxypentan-1-one
CID 160784339
1-amino-2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol;4-(2-amino-2-oxoethoxy)-3-methoxybenzoic acid;bis(2-[4-[4-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide)
CID 161280168

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one (CID 161296748) is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one.
What is the SMILES notation for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The canonical SMILES for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is COc1cc(C(=O)CCC(C)(O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)ccc1OCCF.
What is the InChIKey of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
The InChIKey is MWXYGZAEMBOVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2NO5/c1-28(2)16-38-27-19(28)15-25(33-26(27)18-5-7-21(32)20(30)13-18)29(3,35)10-9-22(34)17-6-8-23(37-12-11-31)24(14-17)36-4/h5-8,13-15,35H,9-12,16H2,1-4H3.
What are the key properties of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one?
4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one has a molecular weight of 546.01 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]-4-hydroxypentan-1-one is sourced from PubChem (CID 161296748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).