1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde

C25H22FNO3 — CID 175516500

IUPAC1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(C3c4ccc(O)cc4OCC3c3ccccc3F)cc2)C1
InChIInChI=1S/C25H22FNO3/c26-23-4-2-1-3-20(23)22-15-30-24-11-19(29)9-10-21(24)25(22)17-5-7-18(8-6-17)27-12-16(13-27)14-28/h1-11,14,16,22,25,29H,12-13,15H2
InChIKeyCSCUJVNKOJOQDE-UHFFFAOYSA-N
MW403.45 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde

1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde (PubChem CID 175516500) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde
PubChem CID175516500
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(C3c4ccc(O)cc4OCC3c3ccccc3F)cc2)C1
InChIInChI=1S/C25H22FNO3/c26-23-4-2-1-3-20(23)22-15-30-24-11-19(29)9-10-21(24)25(22)17-5-7-18(8-6-17)27-12-16(13-27)14-28/h1-11,14,16,22,25,29H,12-13,15H2
InChIKeyCSCUJVNKOJOQDE-UHFFFAOYSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenyl]piperidine-4-carbaldehyde
CID 155196578
1-[3-fluoro-4-[(3R,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706119
1-[3-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170706906
1-[2-fluoro-4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine-4-carbaldehyde
CID 170728488
(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 157198591
(4S)-3,4-bis(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 146292723
4-[4-(dimethylamino)phenyl]-3-(2-fluoro-5-methylphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 170446465
(3S,4R)-4-[4-(4-deuteriopiperazin-1-yl)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 175906738
4-[4-(dimethylamino)phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 170446454
2-[4-[(4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenoxy]acetaldehyde
CID 163817078
7-[2-fluoro-4-[(3S,4S)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]-5-methoxyphenyl]-7-azaspiro[3.5]nonane-2-carbaldehyde
CID 170728593
ethane;(3S,4R)-4-[4-[4-(methylaminomethyl)piperidin-1-yl]phenyl]-3-phenyl-3,4-dihydro-2H-chromen-7-ol
CID 158697882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde (CID 175516500) is 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde is O=CC1CN(c2ccc(C3c4ccc(O)cc4OCC3c3ccccc3F)cc2)C1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde?
The InChIKey is CSCUJVNKOJOQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c26-23-4-2-1-3-20(23)22-15-30-24-11-19(29)9-10-21(24)25(22)17-5-7-18(8-6-17)27-12-16(13-27)14-28/h1-11,14,16,22,25,29H,12-13,15H2.
What are the key properties of 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde?
1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde has a molecular weight of 403.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenyl]azetidine-3-carbaldehyde is sourced from PubChem (CID 175516500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).