2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal

C21H23FN2O4 — CID 87667708

IUPAC2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal
SMILESCN1CCN(c2ccc(CC(=O)C(C=O)c3ccc(F)cc3O)c(O)c2)CC1
InChIInChI=1S/C21H23FN2O4/c1-23-6-8-24(9-7-23)16-4-2-14(19(26)12-16)10-20(27)18(13-25)17-5-3-15(22)11-21(17)28/h2-5,11-13,18,26,28H,6-10H2,1H3
InChIKeyAINBGWDVKBBJRL-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.08
Rot. Bonds6

About 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal

2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal (PubChem CID 87667708) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal.

Molecular Properties

Compound Name2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal
PubChem CID87667708
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal
SMILESCN1CCN(c2ccc(CC(=O)C(C=O)c3ccc(F)cc3O)c(O)c2)CC1
InChIInChI=1S/C21H23FN2O4/c1-23-6-8-24(9-7-23)16-4-2-14(19(26)12-16)10-20(27)18(13-25)17-5-3-15(22)11-21(17)28/h2-5,11-13,18,26,28H,6-10H2,1H3
InChIKeyAINBGWDVKBBJRL-UHFFFAOYSA-N
XLogP2.08
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(4-(diethylamino)-2-hydroxyphenyl)-2,4-dihydroxy-cyclobutenediylium bis(inner salt)
CID 6193928
Tetrabutyl squarate
CID 129416
2,4-Bis(4-(dimethylamino)-2-hydroxyphenyl)cyclobutane-1,3-dione
CID 4241718
Tetraethyl squarate
CID 129446
2,4-Bis[4-(diethylamino)-2-hydroxyphenyl]squaraine
CID 4702037
2-(5-Fluoro-2-hydroxy-4-morpholin-4-ylphenyl)acetaldehyde
CID 88072718
4-(4-Tert-butylpiperazin-1-yl)-2-fluoro-6-hydroxybenzaldehyde
CID 89654835
(6E)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 155760789
(6Z)-3-[N-(2-ethylhexyl)-2,4-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,4-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 155760790
(6E)-3-[N-(2-ethylhexyl)-2,5-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,5-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 155760791
(6E)-3-[N-(2-ethylhexyl)-2,6-difluoroanilino]-6-[3-[4-[N-(2-ethylhexyl)-2,6-difluoroanilino]-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 155760793
2-[2-[4-(2-Fluoro-4-hydroxyphenyl)piperidin-1-yl]phenyl]propanal
CID 156796896

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal?
The IUPAC name of 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal (CID 87667708) is 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal.
What is the SMILES notation for 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal?
The canonical SMILES for 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal is CN1CCN(c2ccc(CC(=O)C(C=O)c3ccc(F)cc3O)c(O)c2)CC1.
What is the InChIKey of 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal?
The InChIKey is AINBGWDVKBBJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-23-6-8-24(9-7-23)16-4-2-14(19(26)12-16)10-20(27)18(13-25)17-5-3-15(22)11-21(17)28/h2-5,11-13,18,26,28H,6-10H2,1H3.
What are the key properties of 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal?
2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal has a molecular weight of 386.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-hydroxyphenyl)-4-[2-hydroxy-4-(4-methylpiperazin-1-yl)phenyl]-3-oxobutanal is sourced from PubChem (CID 87667708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).