3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid

C23H26ClNO7 — CID 57440535

IUPAC3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid
SMILESCOCOc1cc(OCOC)c(C(=O)N2CCCC2c2cc(C(=O)O)ccc2C)cc1Cl
InChIInChI=1S/C23H26ClNO7/c1-14-6-7-15(23(27)28)9-16(14)19-5-4-8-25(19)22(26)17-10-18(24)21(32-13-30-3)11-20(17)31-12-29-2/h6-7,9-11,19H,4-5,8,12-13H2,1-3H3,(H,27,28)
InChIKeyCNHGBXMPUYKLIC-UHFFFAOYSA-N
MW463.91 g/mol
LogP4.29
Rot. Bonds9

About 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid

3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid (PubChem CID 57440535) has the molecular formula C23H26ClNO7 and a molecular weight of 463.91 g/mol. Its IUPAC name is 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid
PubChem CID57440535
Molecular FormulaC23H26ClNO7
Molecular Weight463.91 g/mol
Exact Mass463.14
IUPAC Name3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid
SMILESCOCOc1cc(OCOC)c(C(=O)N2CCCC2c2cc(C(=O)O)ccc2C)cc1Cl
InChIInChI=1S/C23H26ClNO7/c1-14-6-7-15(23(27)28)9-16(14)19-5-4-8-25(19)22(26)17-10-18(24)21(32-13-30-3)11-20(17)31-12-29-2/h6-7,9-11,19H,4-5,8,12-13H2,1-3H3,(H,27,28)
InChIKeyCNHGBXMPUYKLIC-UHFFFAOYSA-N
XLogP4.29
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-2-methylbenzoic acid
CID 57440531
2-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 44627150
ethane;methyl 4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylbenzoate
CID 143322527
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
azetidin-1-yl-[4-[1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]-3-methylphenyl]methanone
CID 44590148
methyl 5-chloro-2,4-bis(methoxymethoxy)benzoate
CID 57440512
2-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyridine-4-carboxylic acid
CID 122055195
3-chloro-4-[(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylamino]pyrrolidine-1-carbonyl]benzoic acid
CID 87779497
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 55685739
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-[4-[(2-methoxyphenoxy)methyl]phenyl]methanone
CID 166659093

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid (CID 57440535) is 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid is COCOc1cc(OCOC)c(C(=O)N2CCCC2c2cc(C(=O)O)ccc2C)cc1Cl.
What is the InChIKey of 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid?
The InChIKey is CNHGBXMPUYKLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO7/c1-14-6-7-15(23(27)28)9-16(14)19-5-4-8-25(19)22(26)17-10-18(24)21(32-13-30-3)11-20(17)31-12-29-2/h6-7,9-11,19H,4-5,8,12-13H2,1-3H3,(H,27,28).
What are the key properties of 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid?
3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid has a molecular weight of 463.91 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-chloro-2,4-bis(methoxymethoxy)benzoyl]pyrrolidin-2-yl]-4-methylbenzoic acid is sourced from PubChem (CID 57440535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).