CID 163100940

C32H19FO5 — CID 163100940

IUPAC—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C32H19FO5/c33-20-16-14-18(15-17-20)25-31(26(34)21-10-4-5-11-22(21)27(31)35)30(19-8-2-1-3-9-19)38-32(25)28(36)23-12-6-7-13-24(23)29(32)37/h1-17,25,30H/t25-,30-/m0/s1
InChIKeySHXQNGTTZSZZEL-QCDSWUKFSA-N
MW502.50 g/mol
LogP5.56
Rot. Bonds2

About CID 163100940

CID 163100940 (PubChem CID 163100940) has the molecular formula C32H19FO5 and a molecular weight of 502.50 g/mol.

Molecular Properties

Compound NameCID 163100940
PubChem CID163100940
Molecular FormulaC32H19FO5
Molecular Weight502.50 g/mol
Exact Mass502.12
IUPAC Name—
SMILESO=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1
InChIInChI=1S/C32H19FO5/c33-20-16-14-18(15-17-20)25-31(26(34)21-10-4-5-11-22(21)27(31)35)30(19-8-2-1-3-9-19)38-32(25)28(36)23-12-6-7-13-24(23)29(32)37/h1-17,25,30H/t25-,30-/m0/s1
InChIKeySHXQNGTTZSZZEL-QCDSWUKFSA-N
XLogP5.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 1358426
CID 1358426
5'-(4-Chlorophenyl)-3'-(4-fluorophenyl)dispiro[indene-2,2'-furan-4',2''-indene]-1,1'',3,3''-tetrone
CID 2862492
CID 1023239
CID 1023239
CID 163156349
CID 163156349
CID 1401439
CID 1401439
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
2'-(4-bromophenyl)-4'-(4-nitrophenyl)-dispiro[bis[1H-indene-1,3(2H)-dione]-2,3':2'',5'-tetrahydrofuran]
CID 3098555
CID 1081881
CID 1081881
CID 7104414
CID 7104414
CID 1081876
CID 1081876
3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3856663
(2R,3S,3'R)-3'-(4-fluorophenyl)-2-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 6554165

Frequently Asked Questions

What is the IUPAC name of CID 163100940?
The IUPAC name of CID 163100940 (CID 163100940) is not available.
What is the SMILES notation for CID 163100940?
The canonical SMILES for CID 163100940 is O=C1c2ccccc2C(=O)C12O[C@@H](c1ccccc1)C1(C(=O)c3ccccc3C1=O)[C@@H]2c1ccc(F)cc1.
What is the InChIKey of CID 163100940?
The InChIKey is SHXQNGTTZSZZEL-QCDSWUKFSA-N. The full InChI is InChI=1S/C32H19FO5/c33-20-16-14-18(15-17-20)25-31(26(34)21-10-4-5-11-22(21)27(31)35)30(19-8-2-1-3-9-19)38-32(25)28(36)23-12-6-7-13-24(23)29(32)37/h1-17,25,30H/t25-,30-/m0/s1.
What are the key properties of CID 163100940?
CID 163100940 has a molecular weight of 502.50 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163100940 is sourced from PubChem (CID 163100940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).