4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid

C21H20FNO3S — CID 87668188

IUPAC4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid
SMILESCC1(C)CCSc2ccc(C(/C=C\c3ccc(C(=O)O)cc3F)=NO)cc21
InChIInChI=1S/C21H20FNO3S/c1-21(2)9-10-27-19-8-6-14(11-16(19)21)18(23-26)7-5-13-3-4-15(20(24)25)12-17(13)22/h3-8,11-12,26H,9-10H2,1-2H3,(H,24,25)/b7-5-,23-18?
InChIKeySHPDCSICIQGOQI-UPPABOTBSA-N
MW385.46 g/mol
LogP5.19
Rot. Bonds4

About 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid

4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid (PubChem CID 87668188) has the molecular formula C21H20FNO3S and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid
PubChem CID87668188
Molecular FormulaC21H20FNO3S
Molecular Weight385.46 g/mol
Exact Mass385.11
IUPAC Name4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid
SMILESCC1(C)CCSc2ccc(C(/C=C\c3ccc(C(=O)O)cc3F)=NO)cc21
InChIInChI=1S/C21H20FNO3S/c1-21(2)9-10-27-19-8-6-14(11-16(19)21)18(23-26)7-5-13-3-4-15(20(24)25)12-17(13)22/h3-8,11-12,26H,9-10H2,1-2H3,(H,24,25)/b7-5-,23-18?
InChIKeySHPDCSICIQGOQI-UPPABOTBSA-N
XLogP5.19
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid (CID 87668188) is 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid is CC1(C)CCSc2ccc(C(/C=C\c3ccc(C(=O)O)cc3F)=NO)cc21.
What is the InChIKey of 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid?
The InChIKey is SHPDCSICIQGOQI-UPPABOTBSA-N. The full InChI is InChI=1S/C21H20FNO3S/c1-21(2)9-10-27-19-8-6-14(11-16(19)21)18(23-26)7-5-13-3-4-15(20(24)25)12-17(13)22/h3-8,11-12,26H,9-10H2,1-2H3,(H,24,25)/b7-5-,23-18?.
What are the key properties of 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid?
4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3-hydroxyiminoprop-1-enyl]-3-fluorobenzoic acid is sourced from PubChem (CID 87668188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).