4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide

C29H31N3O4 — CID 135539099

IUPAC4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C29H31N3O4/c1-4-30-29(35)27-26(21-14-12-19(13-15-21)18-32(5-2)6-3)28(36-31-27)23-16-22(24(33)17-25(23)34)20-10-8-7-9-11-20/h7-17,33-34H,4-6,18H2,1-3H3,(H,30,35)
InChIKeyYAYJACNPYWHUDS-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.68
Rot. Bonds9

About 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide

4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 135539099) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
PubChem CID135539099
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C29H31N3O4/c1-4-30-29(35)27-26(21-14-12-19(13-15-21)18-32(5-2)6-3)28(36-31-27)23-16-22(24(33)17-25(23)34)20-10-8-7-9-11-20/h7-17,33-34H,4-6,18H2,1-3H3,(H,30,35)
InChIKeyYAYJACNPYWHUDS-UHFFFAOYSA-N
XLogP5.68
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 135539099) is 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN(CC)CC)cc1.
What is the InChIKey of 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is YAYJACNPYWHUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-30-29(35)27-26(21-14-12-19(13-15-21)18-32(5-2)6-3)28(36-31-27)23-16-22(24(33)17-25(23)34)20-10-8-7-9-11-20/h7-17,33-34H,4-6,18H2,1-3H3,(H,30,35).
What are the key properties of 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide?
4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135539099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).