methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate

C22H19FO5 — CID 144556873

IUPACmethyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate
SMILESC=C/C=C(\C(=C)F)c1cc2c(cc1C(=O)OC)-c1cc(OC)c(O)cc1CO2
InChIInChI=1S/C22H19FO5/c1-5-6-14(12(2)23)16-10-20-17(8-18(16)22(25)27-4)15-9-21(26-3)19(24)7-13(15)11-28-20/h5-10,24H,1-2,11H2,3-4H3/b14-6+
InChIKeyPDOHPTAVTQSWDC-MKMNVTDBSA-N
MW382.39 g/mol
LogP4.80
Rot. Bonds5

About methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate

methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate (PubChem CID 144556873) has the molecular formula C22H19FO5 and a molecular weight of 382.39 g/mol. Its IUPAC name is methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate
PubChem CID144556873
Molecular FormulaC22H19FO5
Molecular Weight382.39 g/mol
Exact Mass382.12
IUPAC Namemethyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate
SMILESC=C/C=C(\C(=C)F)c1cc2c(cc1C(=O)OC)-c1cc(OC)c(O)cc1CO2
InChIInChI=1S/C22H19FO5/c1-5-6-14(12(2)23)16-10-20-17(8-18(16)22(25)27-4)15-9-21(26-3)19(24)7-13(15)11-28-20/h5-10,24H,1-2,11H2,3-4H3/b14-6+
InChIKeyPDOHPTAVTQSWDC-MKMNVTDBSA-N
XLogP4.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-9-methoxy-6H-benzo[c]chromene-2-carboxylate?
The IUPAC name of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate (CID 144556873) is methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-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-9-methoxy-6H-benzo[c]chromene-2-carboxylate?
The canonical SMILES for methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate is C=C/C=C(\C(=C)F)c1cc2c(cc1C(=O)OC)-c1cc(OC)c(O)cc1CO2.
What is the InChIKey of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate?
The InChIKey is PDOHPTAVTQSWDC-MKMNVTDBSA-N. The full InChI is InChI=1S/C22H19FO5/c1-5-6-14(12(2)23)16-10-20-17(8-18(16)22(25)27-4)15-9-21(26-3)19(24)7-13(15)11-28-20/h5-10,24H,1-2,11H2,3-4H3/b14-6+.
What are the key properties of methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate?
methyl 3-[(3Z)-2-fluorohexa-1,3,5-trien-3-yl]-8-hydroxy-9-methoxy-6H-benzo[c]chromene-2-carboxylate has a molecular weight of 382.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-9-methoxy-6H-benzo[c]chromene-2-carboxylate is sourced from PubChem (CID 144556873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).