ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate

C28H33ClN2O7 — CID 143778008

IUPACethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate
SMILESCCOC(=O)CC(C)(C)CC(C)(C)NC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C28H33ClN2O7/c1-7-37-22(34)14-27(2,3)15-28(4,5)30-26(35)24-23(16-8-10-17(36-6)11-9-16)25(38-31-24)18-12-19(29)21(33)13-20(18)32/h8-13,32-33H,7,14-15H2,1-6H3,(H,30,35)
InChIKeyXGHGRNGOODKQPJ-UHFFFAOYSA-N
MW545.03 g/mol
LogP5.96
Rot. Bonds10

About ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate

ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate (PubChem CID 143778008) has the molecular formula C28H33ClN2O7 and a molecular weight of 545.03 g/mol. Its IUPAC name is ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate.

Molecular Properties

Compound Nameethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate
PubChem CID143778008
Molecular FormulaC28H33ClN2O7
Molecular Weight545.03 g/mol
Exact Mass544.20
IUPAC Nameethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate
SMILESCCOC(=O)CC(C)(C)CC(C)(C)NC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIInChI=1S/C28H33ClN2O7/c1-7-37-22(34)14-27(2,3)15-28(4,5)30-26(35)24-23(16-8-10-17(36-6)11-9-16)25(38-31-24)18-12-19(29)21(33)13-20(18)32/h8-13,32-33H,7,14-15H2,1-6H3,(H,30,35)
InChIKeyXGHGRNGOODKQPJ-UHFFFAOYSA-N
XLogP5.96
TPSA131.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate with MolForge

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Related Compounds

5-(5-chloro-2,4-dihydroxyphenyl)-N-(2-fluoroethyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 143528322
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(2,2,4,4-tetramethylhexoxy)phenyl]-1,2-oxazole-3-carboxamide;N-hydroxyformamide
CID 143645485
5-(2,4-dibutoxy-5-chlorophenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 70895951
5-[5-chloro-2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 146297700
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
ethyl 5-(5-chloro-2,4-dihydroxyphenyl)-4-[(3,4-dimethoxybenzoyl)amino]-1,2-oxazole-3-carboxylate
CID 154968208
5-(5-chloro-2,4-dihydroxyphenyl)-N-[2-[[(E)-2-hydroxy-3-(methylideneamino)prop-2-enylidene]amino]ethyl]-4-(4-methoxyphenyl)-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide;formamide
CID 143778013
4-chloro-2-[4-(4-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenol
CID 143777991
2-[3-amino-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]-4-ethyl-5-methoxyphenol
CID 952905
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-[[2-(7-oxoheptyl)-1H-imidazol-5-yl]methoxy]phenyl]-1,2-oxazole-3-carboxamide;ethane;1-methylazetidine-3-carboxamide
CID 143782946
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate?
The IUPAC name of ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate (CID 143778008) is ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate.
What is the SMILES notation for ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate?
The canonical SMILES for ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate is CCOC(=O)CC(C)(C)CC(C)(C)NC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate?
The InChIKey is XGHGRNGOODKQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN2O7/c1-7-37-22(34)14-27(2,3)15-28(4,5)30-26(35)24-23(16-8-10-17(36-6)11-9-16)25(38-31-24)18-12-19(29)21(33)13-20(18)32/h8-13,32-33H,7,14-15H2,1-6H3,(H,30,35).
What are the key properties of ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate?
ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate has a molecular weight of 545.03 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(5-chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3,3,5-trimethylhexanoate is sourced from PubChem (CID 143778008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).