(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

C24H19BrN2O4 — CID 17117114

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Br)ccc4OC)ccc3o2)cc1
InChIInChI=1S/C24H19BrN2O4/c1-29-19-8-3-15(4-9-19)24-27-20-14-18(7-11-22(20)31-24)26-23(28)12-5-16-13-17(25)6-10-21(16)30-2/h3-14H,1-2H3,(H,26,28)/b12-5+
InChIKeyHOODUKVDIVENFZ-LFYBBSHMSA-N
MW479.33 g/mol
LogP5.93
Rot. Bonds6

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 17117114) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
PubChem CID17117114
Molecular FormulaC24H19BrN2O4
Molecular Weight479.33 g/mol
Exact Mass478.05
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Br)ccc4OC)ccc3o2)cc1
InChIInChI=1S/C24H19BrN2O4/c1-29-19-8-3-15(4-9-19)24-27-20-14-18(7-11-22(20)31-24)26-23(28)12-5-16-13-17(25)6-10-21(16)30-2/h3-14H,1-2H3,(H,26,28)/b12-5+
InChIKeyHOODUKVDIVENFZ-LFYBBSHMSA-N
XLogP5.93
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 17117155
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]prop-2-enamide
CID 21167435
3-(5-bromo-2-methoxyphenyl)-N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1395820
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3125082
(E)-N-[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 6304465
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116927
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]prop-2-enamide
CID 27235881
3-(furan-2-yl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 1327368
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 2032727
5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
(E)-3-(3,4-dimethoxyphenyl)-N-(2-phenyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 21214049
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (CID 17117114) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is COc1ccc(-c2nc3cc(NC(=O)/C=C/c4cc(Br)ccc4OC)ccc3o2)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
The InChIKey is HOODUKVDIVENFZ-LFYBBSHMSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-29-19-8-3-15(4-9-19)24-27-20-14-18(7-11-22(20)31-24)26-23(28)12-5-16-13-17(25)6-10-21(16)30-2/h3-14H,1-2H3,(H,26,28)/b12-5+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 479.33 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 17117114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).