7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one

C22H16O3S — CID 95401076

IUPAC7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
SMILESCOc1ccc2c(-c3ccccc3)c(C3=CC=CCC3=S)c(=O)oc2c1
InChIInChI=1S/C22H16O3S/c1-24-15-11-12-16-18(13-15)25-22(23)21(17-9-5-6-10-19(17)26)20(16)14-7-3-2-4-8-14/h2-9,11-13H,10H2,1H3
InChIKeyDVPOLRVADSVKRL-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.18
Rot. Bonds3

About 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one

7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one (PubChem CID 95401076) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
PubChem CID95401076
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one
SMILESCOc1ccc2c(-c3ccccc3)c(C3=CC=CCC3=S)c(=O)oc2c1
InChIInChI=1S/C22H16O3S/c1-24-15-11-12-16-18(13-15)25-22(23)21(17-9-5-6-10-19(17)26)20(16)14-7-3-2-4-8-14/h2-9,11-13H,10H2,1H3
InChIKeyDVPOLRVADSVKRL-UHFFFAOYSA-N
XLogP5.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
6-methoxy-2-methyl-3-phenyl-1-benzofuran
CID 3448866
7-methoxy-N,N-dimethyl-2-oxo-4-phenylchromene-3-carboxamide
CID 177461075
2-bromo-6-methoxy-3-phenyl-1-benzofuran
CID 21436790
3-methoxy-5,6-diphenyl-10H-benzo[a]carbazole
CID 132567623
9-methoxy-12-phenylbenzo[a]xanthen-4-one
CID 70908154
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
7-methoxy-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
CID 4282806
7-methoxy-4-oxahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),5(10),6,8,12,15,17,19,21,23,25-dodecaen-3-one
CID 118617499
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
7-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
The IUPAC name of 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one (CID 95401076) is 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one.
What is the SMILES notation for 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
The canonical SMILES for 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one is COc1ccc2c(-c3ccccc3)c(C3=CC=CCC3=S)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
The InChIKey is DVPOLRVADSVKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c1-24-15-11-12-16-18(13-15)25-22(23)21(17-9-5-6-10-19(17)26)20(16)14-7-3-2-4-8-14/h2-9,11-13H,10H2,1H3.
What are the key properties of 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one?
7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one has a molecular weight of 360.43 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-phenyl-3-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)chromen-2-one is sourced from PubChem (CID 95401076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).