3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one

C32H24O4S2 — CID 10098688

IUPAC3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one
SMILESC=C/C=C(\C=C/C)Sc1c(Cc2c(Sc3ccccc3)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C32H24O4S2/c1-3-12-21(13-4-2)37-29-23-16-8-10-18-27(23)35-31(33)25(29)20-26-30(38-22-14-6-5-7-15-22)24-17-9-11-19-28(24)36-32(26)34/h3-19H,1,20H2,2H3/b13-4-,21-12+
InChIKeySLGXRSGFBHNAAI-ZUOPDWMXSA-N
MW536.67 g/mol
LogP8.38
Rot. Bonds8

About 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one

3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one (PubChem CID 10098688) has the molecular formula C32H24O4S2 and a molecular weight of 536.67 g/mol. Its IUPAC name is 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one.

Molecular Properties

Compound Name3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one
PubChem CID10098688
Molecular FormulaC32H24O4S2
Molecular Weight536.67 g/mol
Exact Mass536.11
IUPAC Name3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one
SMILESC=C/C=C(\C=C/C)Sc1c(Cc2c(Sc3ccccc3)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C32H24O4S2/c1-3-12-21(13-4-2)37-29-23-16-8-10-18-27(23)35-31(33)25(29)20-26-30(38-22-14-6-5-7-15-22)24-17-9-11-19-28(24)36-32(26)34/h3-19H,1,20H2,2H3/b13-4-,21-12+
InChIKeySLGXRSGFBHNAAI-ZUOPDWMXSA-N
XLogP8.38
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one?
The IUPAC name of 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one (CID 10098688) is 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one.
What is the SMILES notation for 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one?
The canonical SMILES for 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one is C=C/C=C(\C=C/C)Sc1c(Cc2c(Sc3ccccc3)c3ccccc3oc2=O)c(=O)oc2ccccc12.
What is the InChIKey of 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one?
The InChIKey is SLGXRSGFBHNAAI-ZUOPDWMXSA-N. The full InChI is InChI=1S/C32H24O4S2/c1-3-12-21(13-4-2)37-29-23-16-8-10-18-27(23)35-31(33)25(29)20-26-30(38-22-14-6-5-7-15-22)24-17-9-11-19-28(24)36-32(26)34/h3-19H,1,20H2,2H3/b13-4-,21-12+.
What are the key properties of 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one?
3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one has a molecular weight of 536.67 g/mol, XLogP of 8.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-phenylsulfanylchromen-2-one is sourced from PubChem (CID 10098688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).