(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate

C18H11F3NO3- — CID 7802638

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESO=C([O-])C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2o1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-7-5-11(6-8-13)9-12(10-16(23)24)17-22-14-3-1-2-4-15(14)25-17/h1-9H,10H2,(H,23,24)/p-1/b12-9+
InChIKeyMFZSACFOOXAQTO-FMIVXFBMSA-M
MW346.28 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate

(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate (PubChem CID 7802638) has the molecular formula C18H11F3NO3- and a molecular weight of 346.28 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
PubChem CID7802638
Molecular FormulaC18H11F3NO3-
Molecular Weight346.28 g/mol
Exact Mass346.07
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate
SMILESO=C([O-])C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2o1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)13-7-5-11(6-8-13)9-12(10-16(23)24)17-22-14-3-1-2-4-15(14)25-17/h1-9H,10H2,(H,23,24)/p-1/b12-9+
InChIKeyMFZSACFOOXAQTO-FMIVXFBMSA-M
XLogP3.53
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653
methyl (Z)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 77461110
(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-(3-chloro-5-methoxy-4-propoxyphenyl)but-3-enoate
CID 9038464
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
1,3-benzoxazol-2-ylmethyl (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 9457610
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate (CID 7802638) is (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate is O=C([O-])C/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
The InChIKey is MFZSACFOOXAQTO-FMIVXFBMSA-M. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)13-7-5-11(6-8-13)9-12(10-16(23)24)17-22-14-3-1-2-4-15(14)25-17/h1-9H,10H2,(H,23,24)/p-1/b12-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate?
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(trifluoromethyl)phenyl]but-3-enoate has a molecular weight of 346.28 g/mol, XLogP of 3.53, 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-(trifluoromethyl)phenyl]but-3-enoate is sourced from PubChem (CID 7802638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).