(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate

C21H20NO3- — CID 7986829

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
SMILESCC(C)(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-19(23)24)20-22-17-6-4-5-7-18(17)25-20/h4-12H,13H2,1-3H3,(H,23,24)/p-1/b15-12+
InChIKeyDFIHOZBZGKATFM-NTCAYCPXSA-M
MW334.40 g/mol
LogP3.81
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate

(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate (PubChem CID 7986829) has the molecular formula C21H20NO3- and a molecular weight of 334.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
PubChem CID7986829
Molecular FormulaC21H20NO3-
Molecular Weight334.40 g/mol
Exact Mass334.14
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
SMILESCC(C)(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H21NO3/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-19(23)24)20-22-17-6-4-5-7-18(17)25-20/h4-12H,13H2,1-3H3,(H,23,24)/p-1/b15-12+
InChIKeyDFIHOZBZGKATFM-NTCAYCPXSA-M
XLogP3.81
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-phenylprop-2-en-1-one
CID 2913292
2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3745772
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
CID 8900509
(Z)-2-(1,3-benzoxazol-2-yl)-3-(4-tert-butylphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 40565961
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
CID 9038464
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
CID 9039035
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate (CID 7986829) is (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate is CC(C)(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate?
The InChIKey is DFIHOZBZGKATFM-NTCAYCPXSA-M. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-19(23)24)20-22-17-6-4-5-7-18(17)25-20/h4-12H,13H2,1-3H3,(H,23,24)/p-1/b15-12+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate?
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate has a molecular weight of 334.40 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate is sourced from PubChem (CID 7986829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).