(Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one

C42H61NO6 — CID 122232989

IUPAC(Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one
SMILESCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)/C=C(\O)c3ccc(OCCCCCCCCCCCC)cc3O)no2)cc1
InChIInChI=1S/C42H61NO6/c1-3-5-7-9-11-13-15-17-19-21-29-47-35-25-23-34(24-26-35)42-32-38(43-49-42)41(46)33-40(45)37-28-27-36(31-39(37)44)48-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-33,44-45H,3-22,29-30H2,1-2H3/b40-33-
InChIKeySXFFYCPXSXIPPZ-WORPLNTISA-N
MW675.95 g/mol
LogP12.43
Rot. Bonds28

About (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one

(Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one (PubChem CID 122232989) has the molecular formula C42H61NO6 and a molecular weight of 675.95 g/mol. Its IUPAC name is (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one
PubChem CID122232989
Molecular FormulaC42H61NO6
Molecular Weight675.95 g/mol
Exact Mass675.45
IUPAC Name(Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one
SMILESCCCCCCCCCCCCOc1ccc(-c2cc(C(=O)/C=C(\O)c3ccc(OCCCCCCCCCCCC)cc3O)no2)cc1
InChIInChI=1S/C42H61NO6/c1-3-5-7-9-11-13-15-17-19-21-29-47-35-25-23-34(24-26-35)42-32-38(43-49-42)41(46)33-40(45)37-28-27-36(31-39(37)44)48-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-33,44-45H,3-22,29-30H2,1-2H3/b40-33-
InChIKeySXFFYCPXSXIPPZ-WORPLNTISA-N
XLogP12.43
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.95
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-propoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 54846705
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
[2,4-di(undecoxy)phenyl]-(2-hydroxy-4-undecoxyphenyl)methanone
CID 20743749
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
N-methyl-1-[5-(4-octoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54846542
5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 171691982

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one?
The IUPAC name of (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one (CID 122232989) is (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one is CCCCCCCCCCCCOc1ccc(-c2cc(C(=O)/C=C(\O)c3ccc(OCCCCCCCCCCCC)cc3O)no2)cc1.
What is the InChIKey of (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one?
The InChIKey is SXFFYCPXSXIPPZ-WORPLNTISA-N. The full InChI is InChI=1S/C42H61NO6/c1-3-5-7-9-11-13-15-17-19-21-29-47-35-25-23-34(24-26-35)42-32-38(43-49-42)41(46)33-40(45)37-28-27-36(31-39(37)44)48-30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-33,44-45H,3-22,29-30H2,1-2H3/b40-33-.
What are the key properties of (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one?
(Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one has a molecular weight of 675.95 g/mol, XLogP of 12.43, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-dodecoxy-2-hydroxyphenyl)-1-[5-(4-dodecoxyphenyl)-1,2-oxazol-3-yl]-3-hydroxyprop-2-en-1-one is sourced from PubChem (CID 122232989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).