3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one

C34H28O6S2 — CID 10077253

IUPAC3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one
SMILESC=C/C=C(\C=C/COC)Sc1c(Cc2c(Sc3ccc(OC)cc3)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C34H28O6S2/c1-4-10-23(11-9-20-37-2)41-31-25-12-5-7-14-29(25)39-33(35)27(31)21-28-32(42-24-18-16-22(38-3)17-19-24)26-13-6-8-15-30(26)40-34(28)36/h4-19H,1,20-21H2,2-3H3/b11-9-,23-10+
InChIKeyKMYZZNINKDKYOC-UPMXICBXSA-N
MW596.73 g/mol
LogP8.01
Rot. Bonds11

About 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one

3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one (PubChem CID 10077253) has the molecular formula C34H28O6S2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one
PubChem CID10077253
Molecular FormulaC34H28O6S2
Molecular Weight596.73 g/mol
Exact Mass596.13
IUPAC Name3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one
SMILESC=C/C=C(\C=C/COC)Sc1c(Cc2c(Sc3ccc(OC)cc3)c3ccccc3oc2=O)c(=O)oc2ccccc12
InChIInChI=1S/C34H28O6S2/c1-4-10-23(11-9-20-37-2)41-31-25-12-5-7-14-29(25)39-33(35)27(31)21-28-32(42-24-18-16-22(38-3)17-19-24)26-13-6-8-15-30(26)40-34(28)36/h4-19H,1,20-21H2,2-3H3/b11-9-,23-10+
InChIKeyKMYZZNINKDKYOC-UPMXICBXSA-N
XLogP8.01
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one?
The IUPAC name of 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one (CID 10077253) is 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one?
The canonical SMILES for 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one is C=C/C=C(\C=C/COC)Sc1c(Cc2c(Sc3ccc(OC)cc3)c3ccccc3oc2=O)c(=O)oc2ccccc12.
What is the InChIKey of 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one?
The InChIKey is KMYZZNINKDKYOC-UPMXICBXSA-N. The full InChI is InChI=1S/C34H28O6S2/c1-4-10-23(11-9-20-37-2)41-31-25-12-5-7-14-29(25)39-33(35)27(31)21-28-32(42-24-18-16-22(38-3)17-19-24)26-13-6-8-15-30(26)40-34(28)36/h4-19H,1,20-21H2,2-3H3/b11-9-,23-10+.
What are the key properties of 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one?
3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one has a molecular weight of 596.73 g/mol, XLogP of 8.01, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 10077253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).