4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol

C28H30ClN3O5 — CID 144579612

IUPAC4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3nc4[nH]c(=O)[nH]c4cc3Cl)cc2)cc1.OCC1CCCCO1
InChIInChI=1S/C22H18ClN3O3.C6H12O2/c23-17-12-18-21(26-22(29)24-18)25-20(17)16-10-8-15(9-11-16)14-6-4-13(5-7-14)2-1-3-19(27)28;7-5-6-3-1-2-4-8-6/h4-12H,1-3H2,(H,27,28)(H2,24,25,26,29);6-7H,1-5H2
InChIKeyPUUAPHCTXIGDCJ-UHFFFAOYSA-N
MW524.02 g/mol
LogP5.19
Rot. Bonds7

About 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol

4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol (PubChem CID 144579612) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol.

Molecular Properties

Compound Name4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol
PubChem CID144579612
Molecular FormulaC28H30ClN3O5
Molecular Weight524.02 g/mol
Exact Mass523.19
IUPAC Name4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol
SMILESO=C(O)CCCc1ccc(-c2ccc(-c3nc4[nH]c(=O)[nH]c4cc3Cl)cc2)cc1.OCC1CCCCO1
InChIInChI=1S/C22H18ClN3O3.C6H12O2/c23-17-12-18-21(26-22(29)24-18)25-20(17)16-10-8-15(9-11-16)14-6-4-13(5-7-14)2-1-3-19(27)28;7-5-6-3-1-2-4-8-6/h4-12H,1-3H2,(H,27,28)(H2,24,25,26,29);6-7H,1-5H2
InChIKeyPUUAPHCTXIGDCJ-UHFFFAOYSA-N
XLogP5.19
TPSA128.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.02
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-[2-[[(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]butanoic acid
CID 138508786
6-chloro-5-[4-(2-fluorophenyl)phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 138567693
2,3-dihydroxypropyl N-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]carbamate
CID 138493993
6-chloro-5-[4-[6-(tetrazol-1-yl)-3-pyridinyl]phenyl]-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 137051623
N-[2-[(2S)-oxan-2-yl]ethyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 42414995
2-[4-[2-[3-(oxan-2-yl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255944
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-(oxan-2-ylmethoxy)acetamide
CID 91842488
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
N-[4-(4-methoxyphenyl)butyl]-2-(oxan-2-yl)acetamide
CID 110628016
4-(oxan-2-ylmethylamino)butanoic acid
CID 43473562
4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
1-(oxan-2-ylmethyl)-N-[2-(4-phenylphenyl)ethyl]piperidine-4-carboxamide
CID 11825671

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol?
The IUPAC name of 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol (CID 144579612) is 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol.
What is the SMILES notation for 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol?
The canonical SMILES for 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol is O=C(O)CCCc1ccc(-c2ccc(-c3nc4[nH]c(=O)[nH]c4cc3Cl)cc2)cc1.OCC1CCCCO1.
What is the InChIKey of 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol?
The InChIKey is PUUAPHCTXIGDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3.C6H12O2/c23-17-12-18-21(26-22(29)24-18)25-20(17)16-10-8-15(9-11-16)14-6-4-13(5-7-14)2-1-3-19(27)28;7-5-6-3-1-2-4-8-6/h4-12H,1-3H2,(H,27,28)(H2,24,25,26,29);6-7H,1-5H2.
What are the key properties of 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol?
4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol has a molecular weight of 524.02 g/mol, XLogP of 5.19, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(6-chloro-2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-5-yl)phenyl]phenyl]butanoic acid;oxan-2-ylmethanol is sourced from PubChem (CID 144579612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).