[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

C23H15Cl2N3O3 — CID 164580695

IUPAC[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCCc1cc2cccc(Oc3ccc(C(=O)c4c[nH]c5ncnc(Cl)c45)c(Cl)c3)c2o1
InChIInChI=1S/C23H15Cl2N3O3/c1-2-13-8-12-4-3-5-18(21(12)31-13)30-14-6-7-15(17(24)9-14)20(29)16-10-26-23-19(16)22(25)27-11-28-23/h3-11H,2H2,1H3,(H,26,27,28)
InChIKeySEOWEVLGQFIMNB-UHFFFAOYSA-N
MW452.30 g/mol
LogP6.60
Rot. Bonds5

About [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (PubChem CID 164580695) has the molecular formula C23H15Cl2N3O3 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
PubChem CID164580695
Molecular FormulaC23H15Cl2N3O3
Molecular Weight452.30 g/mol
Exact Mass451.05
IUPAC Name[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
SMILESCCc1cc2cccc(Oc3ccc(C(=O)c4c[nH]c5ncnc(Cl)c45)c(Cl)c3)c2o1
InChIInChI=1S/C23H15Cl2N3O3/c1-2-13-8-12-4-3-5-18(21(12)31-13)30-14-6-7-15(17(24)9-14)20(29)16-10-26-23-19(16)22(25)27-11-28-23/h3-11H,2H2,1H3,(H,26,27,28)
InChIKeySEOWEVLGQFIMNB-UHFFFAOYSA-N
XLogP6.60
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1,3-benzoxazol-7-yloxy)-2-chlorophenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580572
[2-chloro-4-[(5-methoxy-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 164580701
[2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]phenyl]-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 164580654
methyl 2-chloro-4-[[2-(methoxymethyl)-1-benzofuran-7-yl]oxy]benzoate
CID 164580543
2-chloro-4-[[2-(fluoromethyl)-1-benzofuran-7-yl]oxy]benzoic acid
CID 164580629
5-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-chlorophenoxy]-N-methylpyridine-2-carboxamide
CID 134297153
2-chloro-N-methoxy-4-[[2-(methoxymethyl)-1-benzofuran-7-yl]oxy]-N-methylbenzamide
CID 164580605
(2-chloro-4-phenoxyphenyl)-[4-[[1-ethyl-5-(hydroxymethyl)pyrrolidin-2-yl]methylamino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283126
(4-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-[2-chloro-4-(4-chlorophenoxy)phenyl]methanone
CID 155367080
(2-chloro-4-phenoxyphenyl)-[4-[[6-(hydroxymethyl)piperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283140
[4-(4-chlorophenoxy)phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283436
(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6R)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 134283326

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The IUPAC name of [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone (CID 164580695) is [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone.
What is the SMILES notation for [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The canonical SMILES for [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is CCc1cc2cccc(Oc3ccc(C(=O)c4c[nH]c5ncnc(Cl)c45)c(Cl)c3)c2o1.
What is the InChIKey of [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
The InChIKey is SEOWEVLGQFIMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O3/c1-2-13-8-12-4-3-5-18(21(12)31-13)30-14-6-7-15(17(24)9-14)20(29)16-10-26-23-19(16)22(25)27-11-28-23/h3-11H,2H2,1H3,(H,26,27,28).
What are the key properties of [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone?
[2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone has a molecular weight of 452.30 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(2-ethyl-1-benzofuran-7-yl)oxy]phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone is sourced from PubChem (CID 164580695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).