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

C28H27ClFNO6 — CID 159935094

IUPAC1-[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
SMILESCOc1cc(C(=O)CCC(=O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)ccc1OCCO
InChIInChI=1S/C28H27ClFNO6/c1-28(2)15-37-27-18(28)14-21(31-26(27)17-4-6-20(30)19(29)12-17)23(34)8-7-22(33)16-5-9-24(36-11-10-32)25(13-16)35-3/h4-6,9,12-14,32H,7-8,10-11,15H2,1-3H3
InChIKeyRHNGTWKTOLZGMR-UHFFFAOYSA-N
MW527.98 g/mol
LogP5.44
Rot. Bonds10

About 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

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 (PubChem CID 159935094) has the molecular formula C28H27ClFNO6 and a molecular weight of 527.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159935094
Molecular FormulaC28H27ClFNO6
Molecular Weight527.98 g/mol
Exact Mass527.15
IUPAC Name1-[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
SMILESCOc1cc(C(=O)CCC(=O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)ccc1OCCO
InChIInChI=1S/C28H27ClFNO6/c1-28(2)15-37-27-18(28)14-21(31-26(27)17-4-6-20(30)19(29)12-17)23(34)8-7-22(33)16-5-9-24(36-11-10-32)25(13-16)35-3/h4-6,9,12-14,32H,7-8,10-11,15H2,1-3H3
InChIKeyRHNGTWKTOLZGMR-UHFFFAOYSA-N
XLogP5.44
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.98
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione
CID 160585883
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
CID 146835922
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062239
(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-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-5-(cyclopropylamino)-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 158735622
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[3-chloro-4-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]butane-1,4-dione
CID 161287346
(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-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 159945052
(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
1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 157093163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)CCC(=O)c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)ccc1OCCO.
What is the InChIKey of 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?
The InChIKey is RHNGTWKTOLZGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFNO6/c1-28(2)15-37-27-18(28)14-21(31-26(27)17-4-6-20(30)19(29)12-17)23(34)8-7-22(33)16-5-9-24(36-11-10-32)25(13-16)35-3/h4-6,9,12-14,32H,7-8,10-11,15H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 527.98 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159935094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).