azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone

C22H23ClN2O4 — CID 44590148

IUPACazetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCC2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C22H23ClN2O4/c1-13-10-14(21(28)24-7-3-8-24)5-6-15(13)18-4-2-9-25(18)22(29)16-11-17(23)20(27)12-19(16)26/h5-6,10-12,18,26-27H,2-4,7-9H2,1H3
InChIKeyGSBSYJKJMPFSRX-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.88
Rot. Bonds3

About azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone

azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone (PubChem CID 44590148) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
PubChem CID44590148
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Nameazetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
SMILESCc1cc(C(=O)N2CCC2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O
InChIInChI=1S/C22H23ClN2O4/c1-13-10-14(21(28)24-7-3-8-24)5-6-15(13)18-4-2-9-25(18)22(29)16-11-17(23)20(27)12-19(16)26/h5-6,10-12,18,26-27H,2-4,7-9H2,1H3
InChIKeyGSBSYJKJMPFSRX-UHFFFAOYSA-N
XLogP3.88
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
methyl 4-[1-(4-hydroxy-3-methylbenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143664593
[2-(4-bromophenyl)pyrrolidin-1-yl]-(5-chloro-2,4-dihydroxyphenyl)methanone
CID 71096055
(5-chloro-2,4-dihydroxyphenyl)-piperidin-1-ylmethanone
CID 151443573
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096010
(2,4-dihydroxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 25058141
(2,4-dihydroxyphenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 15942101
(3-chloro-4-hydroxyphenyl)-(3-methylpiperidin-1-yl)methanone
CID 18105294
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
3-[2-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]ethyl]-2-methylbenzamide
CID 91058857
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096098
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone?
The IUPAC name of azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone (CID 44590148) is azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone.
What is the SMILES notation for azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone?
The canonical SMILES for azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone is Cc1cc(C(=O)N2CCC2)ccc1C1CCCN1C(=O)c1cc(Cl)c(O)cc1O.
What is the InChIKey of azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone?
The InChIKey is GSBSYJKJMPFSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13-10-14(21(28)24-7-3-8-24)5-6-15(13)18-4-2-9-25(18)22(29)16-11-17(23)20(27)12-19(16)26/h5-6,10-12,18,26-27H,2-4,7-9H2,1H3.
What are the key properties of azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone?
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone has a molecular weight of 414.89 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone is sourced from PubChem (CID 44590148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).