3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one

C36H32O4S2 — CID 10483600

IUPAC3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one
SMILESC=C(C)/C=C(Sc1c(Cc2c(Sc3cc(C)ccc3C)c3ccccc3oc2=O)c(=O)oc2ccccc12)/C(C)=C\C
InChIInChI=1S/C36H32O4S2/c1-7-23(5)31(18-21(2)3)41-33-25-12-8-10-14-29(25)39-35(37)27(33)20-28-34(42-32-19-22(4)16-17-24(32)6)26-13-9-11-15-30(26)40-36(28)38/h7-19H,2,20H2,1,3-6H3/b23-7-,31-18+
InChIKeySLIXTBPYBXJWKY-LHZSWYEESA-N
MW592.78 g/mol
LogP9.78
Rot. Bonds8

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

3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one (PubChem CID 10483600) has the molecular formula C36H32O4S2 and a molecular weight of 592.78 g/mol. Its IUPAC name is 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one
PubChem CID10483600
Molecular FormulaC36H32O4S2
Molecular Weight592.78 g/mol
Exact Mass592.17
IUPAC Name3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one
SMILESC=C(C)/C=C(Sc1c(Cc2c(Sc3cc(C)ccc3C)c3ccccc3oc2=O)c(=O)oc2ccccc12)/C(C)=C\C
InChIInChI=1S/C36H32O4S2/c1-7-23(5)31(18-21(2)3)41-33-25-12-8-10-14-29(25)39-35(37)27(33)20-28-34(42-32-19-22(4)16-17-24(32)6)26-13-9-11-15-30(26)40-36(28)38/h7-19H,2,20H2,1,3-6H3/b23-7-,31-18+
InChIKeySLIXTBPYBXJWKY-LHZSWYEESA-N
XLogP9.78
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 59.78
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one?
The IUPAC name of 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one (CID 10483600) is 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one is C=C(C)/C=C(Sc1c(Cc2c(Sc3cc(C)ccc3C)c3ccccc3oc2=O)c(=O)oc2ccccc12)/C(C)=C\C.
What is the InChIKey of 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one?
The InChIKey is SLIXTBPYBXJWKY-LHZSWYEESA-N. The full InChI is InChI=1S/C36H32O4S2/c1-7-23(5)31(18-21(2)3)41-33-25-12-8-10-14-29(25)39-35(37)27(33)20-28-34(42-32-19-22(4)16-17-24(32)6)26-13-9-11-15-30(26)40-36(28)38/h7-19H,2,20H2,1,3-6H3/b23-7-,31-18+.
What are the key properties of 3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one?
3-[[4-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one has a molecular weight of 592.78 g/mol, XLogP of 9.78, 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)-2,5-dimethylhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,5-dimethylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 10483600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).