(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal

C15H16FNO3 — CID 146454315

IUPAC(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal
SMILESCCCCc1nc2ccc(OC/C(C=O)=C/F)cc2o1
InChIInChI=1S/C15H16FNO3/c1-2-3-4-15-17-13-6-5-12(7-14(13)20-15)19-10-11(8-16)9-18/h5-9H,2-4,10H2,1H3/b11-8+
InChIKeyYIKZHOGQKGIGKT-DHZHZOJOSA-N
MW277.30 g/mol
LogP3.60
Rot. Bonds7

About (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal

(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal (PubChem CID 146454315) has the molecular formula C15H16FNO3 and a molecular weight of 277.30 g/mol. Its IUPAC name is (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal.

Molecular Properties

Compound Name(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal
PubChem CID146454315
Molecular FormulaC15H16FNO3
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal
SMILESCCCCc1nc2ccc(OC/C(C=O)=C/F)cc2o1
InChIInChI=1S/C15H16FNO3/c1-2-3-4-15-17-13-6-5-12(7-14(13)20-15)19-10-11(8-16)9-18/h5-9H,2-4,10H2,1H3/b11-8+
InChIKeyYIKZHOGQKGIGKT-DHZHZOJOSA-N
XLogP3.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal?
The IUPAC name of (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal (CID 146454315) is (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal.
What is the SMILES notation for (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal?
The canonical SMILES for (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal is CCCCc1nc2ccc(OC/C(C=O)=C/F)cc2o1.
What is the InChIKey of (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal?
The InChIKey is YIKZHOGQKGIGKT-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-2-3-4-15-17-13-6-5-12(7-14(13)20-15)19-10-11(8-16)9-18/h5-9H,2-4,10H2,1H3/b11-8+.
What are the key properties of (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal?
(Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal has a molecular weight of 277.30 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2-butyl-1,3-benzoxazol-6-yl)oxymethyl]-3-fluoroprop-2-enal is sourced from PubChem (CID 146454315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).