methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate

C26H31NO4 — CID 69217714

IUPACmethyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate
SMILESCCOc1c(-c2noc3ccc(/C(C)=C\C(=O)OC)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H31NO4/c1-8-30-26-20(16(4)5)13-19(15(2)3)14-22(26)25-21-12-18(9-10-23(21)31-27-25)17(6)11-24(28)29-7/h9-16H,8H2,1-7H3/b17-11-
InChIKeyAFFOSQIRDCZWDG-BOPFTXTBSA-N
MW421.54 g/mol
LogP6.72
Rot. Bonds7

About methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate

methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate (PubChem CID 69217714) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate
PubChem CID69217714
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Namemethyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate
SMILESCCOc1c(-c2noc3ccc(/C(C)=C\C(=O)OC)cc23)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H31NO4/c1-8-30-26-20(16(4)5)13-19(15(2)3)14-22(26)25-21-12-18(9-10-23(21)31-27-25)17(6)11-24(28)29-7/h9-16H,8H2,1-7H3/b17-11-
InChIKeyAFFOSQIRDCZWDG-BOPFTXTBSA-N
XLogP6.72
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate with MolForge

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Related Compounds

(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 10274512
ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate
CID 59682076
(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896560
5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 85040824
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
methyl (E)-3-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]but-2-enoate
CID 82543689
methyl 3-pyridin-4-ylbut-2-enoate
CID 134690655
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate?
The IUPAC name of methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate (CID 69217714) is methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate is CCOc1c(-c2noc3ccc(/C(C)=C\C(=O)OC)cc23)cc(C(C)C)cc1C(C)C.
What is the InChIKey of methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate?
The InChIKey is AFFOSQIRDCZWDG-BOPFTXTBSA-N. The full InChI is InChI=1S/C26H31NO4/c1-8-30-26-20(16(4)5)13-19(15(2)3)14-22(26)25-21-12-18(9-10-23(21)31-27-25)17(6)11-24(28)29-7/h9-16H,8H2,1-7H3/b17-11-.
What are the key properties of methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate?
methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate has a molecular weight of 421.54 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate is sourced from PubChem (CID 69217714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).