(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate

C20H18NO3- — CID 7802653

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
SMILESCC(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H19NO3/c1-13(2)15-9-7-14(8-10-15)11-16(12-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b16-11+
InChIKeyZJCZXMSOQMMIPP-LFIBNONCSA-M
MW320.37 g/mol
LogP3.63
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate

(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate (PubChem CID 7802653) has the molecular formula C20H18NO3- and a molecular weight of 320.37 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
PubChem CID7802653
Molecular FormulaC20H18NO3-
Molecular Weight320.37 g/mol
Exact Mass320.13
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
SMILESCC(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H19NO3/c1-13(2)15-9-7-14(8-10-15)11-16(12-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b16-11+
InChIKeyZJCZXMSOQMMIPP-LFIBNONCSA-M
XLogP3.63
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 7802638
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
CID 8900509
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
CID 9038464
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-propan-2-ylphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 6293204
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
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-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
CID 73247247

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate (CID 7802653) is (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate is CC(C)c1ccc(/C=C(\CC(=O)[O-])c2nc3ccccc3o2)cc1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate?
The InChIKey is ZJCZXMSOQMMIPP-LFIBNONCSA-M. The full InChI is InChI=1S/C20H19NO3/c1-13(2)15-9-7-14(8-10-15)11-16(12-19(22)23)20-21-17-5-3-4-6-18(17)24-20/h3-11,13H,12H2,1-2H3,(H,22,23)/p-1/b16-11+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate?
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate has a molecular weight of 320.37 g/mol, XLogP of 3.63, 5 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-propan-2-ylphenyl)but-3-enoate is sourced from PubChem (CID 7802653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).