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

C23H16ClNO4 — CID 142715971

IUPACmethyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C23H16ClNO4/c1-27-22(26)13-4-15-2-5-16(6-3-15)23-25-20-12-11-19(14-21(20)29-23)28-18-9-7-17(24)8-10-18/h2-14H,1H3/b13-4+
InChIKeyFGTBOKZZANUQBA-YIXHJXPBSA-N
MW405.84 g/mol
LogP6.13
Rot. Bonds5

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

methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate (PubChem CID 142715971) has the molecular formula C23H16ClNO4 and a molecular weight of 405.84 g/mol. Its IUPAC name is methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
PubChem CID142715971
Molecular FormulaC23H16ClNO4
Molecular Weight405.84 g/mol
Exact Mass405.08
IUPAC Namemethyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1
InChIInChI=1S/C23H16ClNO4/c1-27-22(26)13-4-15-2-5-16(6-3-15)23-25-20-12-11-19(14-21(20)29-23)28-18-9-7-17(24)8-10-18/h2-14H,1H3/b13-4+
InChIKeyFGTBOKZZANUQBA-YIXHJXPBSA-N
XLogP6.13
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.84
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-chlorophenoxy)-2-[4-(2-methoxyethyl)phenyl]-1,3-benzoxazole
CID 72945603
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
6-(4-chlorophenoxy)-2-(4-piperidin-4-yloxyphenyl)-1,3-benzoxazole
CID 122182660
2-(4-chlorophenyl)-1,3-benzoxazole-6-carbaldehyde
CID 12703739
tert-butyl 4-[3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]propanoyl]piperazine-1-carboxylate
CID 72945972
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
N-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-2-(4-methoxyphenyl)acetamide
CID 7326619
(E)-3-(4-chlorophenyl)-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]methyl]prop-2-enamide
CID 17163538
methyl 3-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]prop-2-enoate
CID 945358
2-[4-(2-azidoethyl)phenyl]-6-(4-chlorophenoxy)-1,3-benzoxazole
CID 142715897
(E)-3-(4-chlorophenyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 2276241
6-(4-chlorophenoxy)-2-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]-1,3-benzoxazole
CID 72945019

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate (CID 142715971) is methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2nc3ccc(Oc4ccc(Cl)cc4)cc3o2)cc1.
What is the InChIKey of methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate?
The InChIKey is FGTBOKZZANUQBA-YIXHJXPBSA-N. The full InChI is InChI=1S/C23H16ClNO4/c1-27-22(26)13-4-15-2-5-16(6-3-15)23-25-20-12-11-19(14-21(20)29-23)28-18-9-7-17(24)8-10-18/h2-14H,1H3/b13-4+.
What are the key properties of methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate has a molecular weight of 405.84 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 142715971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).