5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde

C22H21ClN2O5 — CID 142932011

IUPAC5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde
SMILESO=Cc1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H21ClN2O5/c23-17-9-16(19(28)10-20(17)29)22-21(18(12-26)24-30-22)14-3-1-13(2-4-14)11-25-7-5-15(27)6-8-25/h1-4,9-10,12,15,27-29H,5-8,11H2
InChIKeyYOTPFORAHLGESZ-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.84
Rot. Bonds5

About 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde

5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde (PubChem CID 142932011) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde
PubChem CID142932011
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde
SMILESO=Cc1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H21ClN2O5/c23-17-9-16(19(28)10-20(17)29)22-21(18(12-26)24-30-22)14-3-1-13(2-4-14)11-25-7-5-15(27)6-8-25/h1-4,9-10,12,15,27-29H,5-8,11H2
InChIKeyYOTPFORAHLGESZ-UHFFFAOYSA-N
XLogP3.84
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4,7-dichloro-1H-indazol-6-yl)phenyl]methyl]piperidin-4-ol
CID 162718521
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
1-[(4-chlorophenyl)methyl]piperidin-4-ol
CID 764482
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 162126862
1-[(4-aminophenyl)methyl]piperidin-4-ol;bicyclo[2.2.0]hexa-1,3,5-triene
CID 174445442
1-[[4-(2-amino-5-chlorophenyl)phenyl]methyl]piperidin-4-ol
CID 69336944
4-chloro-6-[5-(pyridin-4-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-3-yl]benzene-1,3-diol
CID 135894508
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-ol
CID 43169013
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 143777979
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[8-(hydroxyamino)-8-oxooctyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135858911

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde (CID 142932011) is 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde is O=Cc1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde?
The InChIKey is YOTPFORAHLGESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c23-17-9-16(19(28)10-20(17)29)22-21(18(12-26)24-30-22)14-3-1-13(2-4-14)11-25-7-5-15(27)6-8-25/h1-4,9-10,12,15,27-29H,5-8,11H2.
What are the key properties of 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde?
5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde has a molecular weight of 428.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2,4-dihydroxyphenyl)-4-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 142932011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).