methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate

C17H14N2O3 — CID 10494009

IUPACmethyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc3c(N)noc3c2)cc1
InChIInChI=1S/C17H14N2O3/c1-21-16(20)9-4-11-2-5-12(6-3-11)13-7-8-14-15(10-13)22-19-17(14)18/h2-10H,1H3,(H2,18,19)/b9-4+
InChIKeyDNBODDFWLCHFTP-RUDMXATFSA-N
MW294.31 g/mol
LogP3.26
Rot. Bonds3

About methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate

methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate (PubChem CID 10494009) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate
PubChem CID10494009
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc3c(N)noc3c2)cc1
InChIInChI=1S/C17H14N2O3/c1-21-16(20)9-4-11-2-5-12(6-3-11)13-7-8-14-15(10-13)22-19-17(14)18/h2-10H,1H3,(H2,18,19)/b9-4+
InChIKeyDNBODDFWLCHFTP-RUDMXATFSA-N
XLogP3.26
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.26
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

methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
CID 945358
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-trimethylsilyloxyphenyl)prop-2-enoate
CID 5377244
methyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]prop-2-enoate
CID 169479704
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate (CID 10494009) is methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ccc3c(N)noc3c2)cc1.
What is the InChIKey of methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate?
The InChIKey is DNBODDFWLCHFTP-RUDMXATFSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-21-16(20)9-4-11-2-5-12(6-3-11)13-7-8-14-15(10-13)22-19-17(14)18/h2-10H,1H3,(H2,18,19)/b9-4+.
What are the key properties of methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate has a molecular weight of 294.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(3-amino-1,2-benzoxazol-6-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 10494009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).