CID 74895354

C18H14BF2NO5 — CID 74895354

IUPAC—
SMILESCOc1ccc(C=CC2[C+]=C(c3ccc([N+](=O)[O-])cc3)O[B-](F)(F)O2)cc1
InChIInChI=1S/C18H14BF2NO5/c1-25-16-9-2-13(3-10-16)4-11-17-12-18(27-19(20,21)26-17)14-5-7-15(8-6-14)22(23)24/h2-11,17H,1H3
InChIKeyVYJQCKJJYBGBQR-UHFFFAOYSA-N
MW373.12 g/mol
LogP4.25
Rot. Bonds5

About CID 74895354

CID 74895354 (PubChem CID 74895354) has the molecular formula C18H14BF2NO5 and a molecular weight of 373.12 g/mol.

Molecular Properties

Compound NameCID 74895354
PubChem CID74895354
Molecular FormulaC18H14BF2NO5
Molecular Weight373.12 g/mol
Exact Mass373.09
IUPAC Name—
SMILESCOc1ccc(C=CC2[C+]=C(c3ccc([N+](=O)[O-])cc3)O[B-](F)(F)O2)cc1
InChIInChI=1S/C18H14BF2NO5/c1-25-16-9-2-13(3-10-16)4-11-17-12-18(27-19(20,21)26-17)14-5-7-15(8-6-14)22(23)24/h2-11,17H,1H3
InChIKeyVYJQCKJJYBGBQR-UHFFFAOYSA-N
XLogP4.25
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.12
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenyl)ethenyl]-3-[2-(4-nitrophenyl)ethenyl]benzene
CID 67928044
methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11406425
9-[2-(4-methoxyphenyl)ethenyl]-10-[2-(4-nitrophenyl)ethenyl]anthracene
CID 139774271
5-(4-methoxyphenyl)-2-methyl-3-[(E)-2-(4-nitrophenyl)ethenyl]-1,2-oxazol-2-ium tetrafluoroborate
CID 10251734
(2Z,4E)-3-(4-methoxyphenyl)-5-(4-nitrophenyl)penta-2,4-dienal
CID 121374011
2-[(E)-2-(4-methoxyphenyl)ethenyl]-4,5-bis(4-nitrophenyl)-1H-imidazole
CID 102282217
2-(4-methoxyphenyl)-4-(4-nitrophenyl)pyridine
CID 141380203
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6212771
1-[(E)-2-cyclopenta-2,4-dien-1-ylethenyl]-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 101089692
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
1-[(Z)-2-methoxyethenyl]-4-nitrobenzene
CID 12555318

Frequently Asked Questions

What is the IUPAC name of CID 74895354?
The IUPAC name of CID 74895354 (CID 74895354) is not available.
What is the SMILES notation for CID 74895354?
The canonical SMILES for CID 74895354 is COc1ccc(C=CC2[C+]=C(c3ccc([N+](=O)[O-])cc3)O[B-](F)(F)O2)cc1.
What is the InChIKey of CID 74895354?
The InChIKey is VYJQCKJJYBGBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BF2NO5/c1-25-16-9-2-13(3-10-16)4-11-17-12-18(27-19(20,21)26-17)14-5-7-15(8-6-14)22(23)24/h2-11,17H,1H3.
What are the key properties of CID 74895354?
CID 74895354 has a molecular weight of 373.12 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 74895354 is sourced from PubChem (CID 74895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).