[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate

C17H14FNO4 — CID 5347199

IUPAC[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate
SMILESCOc1ccc2c(c1)OCC/C2=N/OC(=O)c1cccc(F)c1
InChIInChI=1S/C17H14FNO4/c1-21-13-5-6-14-15(7-8-22-16(14)10-13)19-23-17(20)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-15-
InChIKeyQWCXLQXELPZPPC-CYVLTUHYSA-N
MW315.30 g/mol
LogP3.18
Rot. Bonds3

About [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate

[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate (PubChem CID 5347199) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate
PubChem CID5347199
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate
SMILESCOc1ccc2c(c1)OCC/C2=N/OC(=O)c1cccc(F)c1
InChIInChI=1S/C17H14FNO4/c1-21-13-5-6-14-15(7-8-22-16(14)10-13)19-23-17(20)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-15-
InChIKeyQWCXLQXELPZPPC-CYVLTUHYSA-N
XLogP3.18
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate?
The IUPAC name of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate (CID 5347199) is [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate.
What is the SMILES notation for [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate?
The canonical SMILES for [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate is COc1ccc2c(c1)OCC/C2=N/OC(=O)c1cccc(F)c1.
What is the InChIKey of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate?
The InChIKey is QWCXLQXELPZPPC-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-21-13-5-6-14-15(7-8-22-16(14)10-13)19-23-17(20)11-3-2-4-12(18)9-11/h2-6,9-10H,7-8H2,1H3/b19-15-.
What are the key properties of [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate?
[(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate has a molecular weight of 315.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3-fluorobenzoate is sourced from PubChem (CID 5347199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).