CID 145226823

C24H29FNO3 — CID 145226823

IUPAC—
SMILESCC.CC(=O)Cc1c2n(c3c(F)cccc13)C(C(=O)C1=C[CH]1)C(=O)CC2.CCC
InChIInChI=1S/C19H15FNO3.C3H8.C2H6/c1-10(22)9-13-12-3-2-4-14(20)17(12)21-15(13)7-8-16(23)18(21)19(24)11-5-6-11;1-3-2;1-2/h2-6,18H,7-9H2,1H3;3H2,1-2H3;1-2H3
InChIKeyRKYJBQZPMJBRCB-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.12
Rot. Bonds4

About CID 145226823

CID 145226823 (PubChem CID 145226823) has the molecular formula C24H29FNO3 and a molecular weight of 398.50 g/mol.

Molecular Properties

Compound NameCID 145226823
PubChem CID145226823
Molecular FormulaC24H29FNO3
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name—
SMILESCC.CC(=O)Cc1c2n(c3c(F)cccc13)C(C(=O)C1=C[CH]1)C(=O)CC2.CCC
InChIInChI=1S/C19H15FNO3.C3H8.C2H6/c1-10(22)9-13-12-3-2-4-14(20)17(12)21-15(13)7-8-16(23)18(21)19(24)11-5-6-11;1-3-2;1-2/h2-6,18H,7-9H2,1H3;3H2,1-2H3;1-2H3
InChIKeyRKYJBQZPMJBRCB-UHFFFAOYSA-N
XLogP5.12
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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2-(1-cyclopropyl-8-fluoro-4-oxoquinolin-2-yl)acetic acid
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8-fluoro-3-(hydroxymethyl)-1-methylquinolin-4-one
CID 12807888
1-(2-fluoro-6-methylphenyl)propan-2-one
CID 84765067
1-(2-ethenyl-6-fluorophenyl)propan-2-one
CID 160689152
2-(1-butyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)acetic acid
CID 82250902
1-[10-(2-oxopropyl)anthracen-9-yl]propan-2-one
CID 175507424
3-(1-cyclopropyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82250422
2-[4-fluoro-7-[5-(1-phenylethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 46892898
2-[4-fluoro-7-[5-(2-methylphosphanylideneethyl)triazol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 90760332
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262

Frequently Asked Questions

What is the IUPAC name of CID 145226823?
The IUPAC name of CID 145226823 (CID 145226823) is not available.
What is the SMILES notation for CID 145226823?
The canonical SMILES for CID 145226823 is CC.CC(=O)Cc1c2n(c3c(F)cccc13)C(C(=O)C1=C[CH]1)C(=O)CC2.CCC.
What is the InChIKey of CID 145226823?
The InChIKey is RKYJBQZPMJBRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FNO3.C3H8.C2H6/c1-10(22)9-13-12-3-2-4-14(20)17(12)21-15(13)7-8-16(23)18(21)19(24)11-5-6-11;1-3-2;1-2/h2-6,18H,7-9H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of CID 145226823?
CID 145226823 has a molecular weight of 398.50 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145226823 is sourced from PubChem (CID 145226823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).