[7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone

C34H24O4S2 — CID 4978489

IUPAC[7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone
SMILESCOc1ccc(C2=CSC3(C=C(c4ccccc4)OC(C(=O)c4ccccc4)=C3C(=O)c3ccccc3)S2)cc1
InChIInChI=1S/C34H24O4S2/c1-37-27-19-17-24(18-20-27)29-22-39-34(40-29)21-28(23-11-5-2-6-12-23)38-33(32(36)26-15-9-4-10-16-26)30(34)31(35)25-13-7-3-8-14-25/h2-22H,1H3
InChIKeyFSDDMIKUNXDOJI-UHFFFAOYSA-N
MW560.70 g/mol
LogP8.26
Rot. Bonds7

About [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone

[7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone (PubChem CID 4978489) has the molecular formula C34H24O4S2 and a molecular weight of 560.70 g/mol. Its IUPAC name is [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone
PubChem CID4978489
Molecular FormulaC34H24O4S2
Molecular Weight560.70 g/mol
Exact Mass560.11
IUPAC Name[7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone
SMILESCOc1ccc(C2=CSC3(C=C(c4ccccc4)OC(C(=O)c4ccccc4)=C3C(=O)c3ccccc3)S2)cc1
InChIInChI=1S/C34H24O4S2/c1-37-27-19-17-24(18-20-27)29-22-39-34(40-29)21-28(23-11-5-2-6-12-23)38-33(32(36)26-15-9-4-10-16-26)30(34)31(35)25-13-7-3-8-14-25/h2-22H,1H3
InChIKeyFSDDMIKUNXDOJI-UHFFFAOYSA-N
XLogP8.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone?
The IUPAC name of [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone (CID 4978489) is [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone.
What is the SMILES notation for [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone?
The canonical SMILES for [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone is COc1ccc(C2=CSC3(C=C(c4ccccc4)OC(C(=O)c4ccccc4)=C3C(=O)c3ccccc3)S2)cc1.
What is the InChIKey of [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone?
The InChIKey is FSDDMIKUNXDOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O4S2/c1-37-27-19-17-24(18-20-27)29-22-39-34(40-29)21-28(23-11-5-2-6-12-23)38-33(32(36)26-15-9-4-10-16-26)30(34)31(35)25-13-7-3-8-14-25/h2-22H,1H3.
What are the key properties of [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone?
[7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone has a molecular weight of 560.70 g/mol, XLogP of 8.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-benzoyl-3-(4-methoxyphenyl)-9-phenyl-8-oxa-1,4-dithiaspiro[4.5]deca-2,6,9-trien-6-yl]-phenylmethanone is sourced from PubChem (CID 4978489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).