4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde

C22H24FNO5 — CID 143814133

IUPAC4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde
SMILESCOCCCOc1cc(C=O)ccc1-c1cc(C(=O)N2CCC(O)C2)ccc1F
InChIInChI=1S/C22H24FNO5/c1-28-9-2-10-29-21-11-15(14-25)3-5-18(21)19-12-16(4-6-20(19)23)22(27)24-8-7-17(26)13-24/h3-6,11-12,14,17,26H,2,7-10,13H2,1H3
InChIKeyXUFWSRVAWWMRHO-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.93
Rot. Bonds8

About 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde

4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde (PubChem CID 143814133) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde.

Molecular Properties

Compound Name4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde
PubChem CID143814133
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde
SMILESCOCCCOc1cc(C=O)ccc1-c1cc(C(=O)N2CCC(O)C2)ccc1F
InChIInChI=1S/C22H24FNO5/c1-28-9-2-10-29-21-11-15(14-25)3-5-18(21)19-12-16(4-6-20(19)23)22(27)24-8-7-17(26)13-24/h3-6,11-12,14,17,26H,2,7-10,13H2,1H3
InChIKeyXUFWSRVAWWMRHO-UHFFFAOYSA-N
XLogP2.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
(4-amino-3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895188
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
(4-hydroxy-3-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 59238538
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde?
The IUPAC name of 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde (CID 143814133) is 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde.
What is the SMILES notation for 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde?
The canonical SMILES for 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde is COCCCOc1cc(C=O)ccc1-c1cc(C(=O)N2CCC(O)C2)ccc1F.
What is the InChIKey of 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde?
The InChIKey is XUFWSRVAWWMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-28-9-2-10-29-21-11-15(14-25)3-5-18(21)19-12-16(4-6-20(19)23)22(27)24-8-7-17(26)13-24/h3-6,11-12,14,17,26H,2,7-10,13H2,1H3.
What are the key properties of 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde?
4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde has a molecular weight of 401.43 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde is sourced from PubChem (CID 143814133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).