(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione

C24H20O4S2 — CID 101164694

IUPAC(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cccc(/C=C/C(=O)C(C(=O)/C=C/c2cccc(OC)c2)=C2SC=CS2)c1
InChIInChI=1S/C24H20O4S2/c1-27-19-7-3-5-17(15-19)9-11-21(25)23(24-29-13-14-30-24)22(26)12-10-18-6-4-8-20(16-18)28-2/h3-16H,1-2H3/b11-9+,12-10+
InChIKeyYYZFSPHYNLHKNY-WGDLNXRISA-N
MW436.55 g/mol
LogP5.73
Rot. Bonds8

About (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione

(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione (PubChem CID 101164694) has the molecular formula C24H20O4S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione
PubChem CID101164694
Molecular FormulaC24H20O4S2
Molecular Weight436.55 g/mol
Exact Mass436.08
IUPAC Name(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione
SMILESCOc1cccc(/C=C/C(=O)C(C(=O)/C=C/c2cccc(OC)c2)=C2SC=CS2)c1
InChIInChI=1S/C24H20O4S2/c1-27-19-7-3-5-17(15-19)9-11-21(25)23(24-29-13-14-30-24)22(26)12-10-18-6-4-8-20(16-18)28-2/h3-16H,1-2H3/b11-9+,12-10+
InChIKeyYYZFSPHYNLHKNY-WGDLNXRISA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione
CID 162372493
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione (CID 101164694) is (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione is COc1cccc(/C=C/C(=O)C(C(=O)/C=C/c2cccc(OC)c2)=C2SC=CS2)c1.
What is the InChIKey of (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
The InChIKey is YYZFSPHYNLHKNY-WGDLNXRISA-N. The full InChI is InChI=1S/C24H20O4S2/c1-27-19-7-3-5-17(15-19)9-11-21(25)23(24-29-13-14-30-24)22(26)12-10-18-6-4-8-20(16-18)28-2/h3-16H,1-2H3/b11-9+,12-10+.
What are the key properties of (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione?
(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione has a molecular weight of 436.55 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 101164694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).