methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate

C21H17FO4 — CID 144556855

IUPACmethyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate
SMILESC=C/C=C(\C(=C)F)c1cc2c(cc1C(=O)OC)-c1ccc(O)cc1CO2
InChIInChI=1S/C21H17FO4/c1-4-5-15(12(2)22)17-10-20-18(9-19(17)21(24)25-3)16-7-6-14(23)8-13(16)11-26-20/h4-10,23H,1-2,11H2,3H3/b15-5+
InChIKeyKKIMKMQVBXRPJK-PJQLUOCWSA-N
MW352.36 g/mol
LogP4.79
Rot. Bonds4

About methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate

methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate (PubChem CID 144556855) has the molecular formula C21H17FO4 and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate
PubChem CID144556855
Molecular FormulaC21H17FO4
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Namemethyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate
SMILESC=C/C=C(\C(=C)F)c1cc2c(cc1C(=O)OC)-c1ccc(O)cc1CO2
InChIInChI=1S/C21H17FO4/c1-4-5-15(12(2)22)17-10-20-18(9-19(17)21(24)25-3)16-7-6-14(23)8-13(16)11-26-20/h4-10,23H,1-2,11H2,3H3/b15-5+
InChIKeyKKIMKMQVBXRPJK-PJQLUOCWSA-N
XLogP4.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate?
The IUPAC name of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate (CID 144556855) is methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate?
The canonical SMILES for methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate is C=C/C=C(\C(=C)F)c1cc2c(cc1C(=O)OC)-c1ccc(O)cc1CO2.
What is the InChIKey of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate?
The InChIKey is KKIMKMQVBXRPJK-PJQLUOCWSA-N. The full InChI is InChI=1S/C21H17FO4/c1-4-5-15(12(2)22)17-10-20-18(9-19(17)21(24)25-3)16-7-6-14(23)8-13(16)11-26-20/h4-10,23H,1-2,11H2,3H3/b15-5+.
What are the key properties of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate?
methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-6H-benzo[c]chromene-2-carboxylate is sourced from PubChem (CID 144556855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).