ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate

C22H26ClNO5 — CID 143322527

IUPACethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
SMILESCC.COC(=O)c1ccc(C2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(C)c1
InChIInChI=1S/C20H20ClNO5.C2H6/c1-11-8-12(20(26)27-2)5-6-13(11)16-4-3-7-22(16)19(25)14-9-15(21)18(24)10-17(14)23;1-2/h5-6,8-10,16,23-24H,3-4,7H2,1-2H3;1-2H3
InChIKeyFYQPTDYQWJBNNN-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.85
Rot. Bonds3

About ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate

ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate (PubChem CID 143322527) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
PubChem CID143322527
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Nameethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
SMILESCC.COC(=O)c1ccc(C2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(C)c1
InChIInChI=1S/C20H20ClNO5.C2H6/c1-11-8-12(20(26)27-2)5-6-13(11)16-4-3-7-22(16)19(25)14-9-15(21)18(24)10-17(14)23;1-2/h5-6,8-10,16,23-24H,3-4,7H2,1-2H3;1-2H3
InChIKeyFYQPTDYQWJBNNN-UHFFFAOYSA-N
XLogP4.85
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
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)-[2-[4-[(cyclopropylmethylamino)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096098
methyl 4-[1-[(2E)-2-[(E)-1,3-bis(phosphanyloxy)prop-1-enyl]-4-chloropenta-2,4-dienoyl]pyrrolidin-2-yl]-3-methylbenzoate
CID 143322543
3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid
CID 57440535
(5-chloro-2,4-dihydroxyphenyl)-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
CID 71096010
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400
(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
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
The IUPAC name of ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate (CID 143322527) is ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate.
What is the SMILES notation for ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
The canonical SMILES for ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate is CC.COC(=O)c1ccc(C2CCCN2C(=O)c2cc(Cl)c(O)cc2O)c(C)c1.
What is the InChIKey of ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
The InChIKey is FYQPTDYQWJBNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5.C2H6/c1-11-8-12(20(26)27-2)5-6-13(11)16-4-3-7-22(16)19(25)14-9-15(21)18(24)10-17(14)23;1-2/h5-6,8-10,16,23-24H,3-4,7H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate?
ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate is sourced from PubChem (CID 143322527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).