4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

C34H28O4S2 — CID 10099438

IUPAC4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESC=C/C=C(\C=C/CC)Sc1c(Cc2c(Sc3ccc(C)cc3)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C34H28O4S2/c1-4-6-12-23(11-5-2)39-31-25-13-7-9-15-29(25)37-33(35)27(31)21-28-32(40-24-19-17-22(3)18-20-24)26-14-8-10-16-30(26)38-34(28)36/h5-20H,2,4,21H2,1,3H3/b12-6-,23-11+
InChIKeyJCGINLAKKOLLPU-IXMQHKKCSA-N
MW564.73 g/mol
LogP9.08
Rot. Bonds9

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

4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 10099438) has the molecular formula C34H28O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID10099438
Molecular FormulaC34H28O4S2
Molecular Weight564.73 g/mol
Exact Mass564.14
IUPAC Name4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESC=C/C=C(\C=C/CC)Sc1c(Cc2c(Sc3ccc(C)cc3)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C34H28O4S2/c1-4-6-12-23(11-5-2)39-31-25-13-7-9-15-29(25)37-33(35)27(31)21-28-32(40-24-19-17-22(3)18-20-24)26-14-8-10-16-30(26)38-34(28)36/h5-20H,2,4,21H2,1,3H3/b12-6-,23-11+
InChIKeyJCGINLAKKOLLPU-IXMQHKKCSA-N
XLogP9.08
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 59.08
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 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 10099438) is 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is C=C/C=C(\C=C/CC)Sc1c(Cc2c(Sc3ccc(C)cc3)c3ccccc3oc2=O)c(=O)oc2ccccc12.
What is the InChIKey of 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is JCGINLAKKOLLPU-IXMQHKKCSA-N. The full InChI is InChI=1S/C34H28O4S2/c1-4-6-12-23(11-5-2)39-31-25-13-7-9-15-29(25)37-33(35)27(31)21-28-32(40-24-19-17-22(3)18-20-24)26-14-8-10-16-30(26)38-34(28)36/h5-20H,2,4,21H2,1,3H3/b12-6-,23-11+.
What are the key properties of 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 564.73 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfanyl-3-[[4-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 10099438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).