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

C40H36O8S2 — CID 162372493

IUPAC(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(C(=O)/C=C/c2cc(OC)c(OCc3ccccc3)c(OC)c2)=C2SC=CS2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C40H36O8S2/c1-43-33-21-29(22-34(44-2)38(33)47-25-27-11-7-5-8-12-27)15-17-31(41)37(40-49-19-20-50-40)32(42)18-16-30-23-35(45-3)39(36(24-30)46-4)48-26-28-13-9-6-10-14-28/h5-24H,25-26H2,1-4H3/b17-15+,18-16+
InChIKeyJHWUJEZRRLDYHJ-YTEMWHBBSA-N
MW708.85 g/mol
LogP8.91
Rot. Bonds16

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

(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione (PubChem CID 162372493) has the molecular formula C40H36O8S2 and a molecular weight of 708.85 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione
PubChem CID162372493
Molecular FormulaC40H36O8S2
Molecular Weight708.85 g/mol
Exact Mass708.19
IUPAC Name(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione
SMILESCOc1cc(/C=C/C(=O)C(C(=O)/C=C/c2cc(OC)c(OCc3ccccc3)c(OC)c2)=C2SC=CS2)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C40H36O8S2/c1-43-33-21-29(22-34(44-2)38(33)47-25-27-11-7-5-8-12-27)15-17-31(41)37(40-49-19-20-50-40)32(42)18-16-30-23-35(45-3)39(36(24-30)46-4)48-26-28-13-9-6-10-14-28/h5-24H,25-26H2,1-4H3/b17-15+,18-16+
InChIKeyJHWUJEZRRLDYHJ-YTEMWHBBSA-N
XLogP8.91
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)prop-2-enal
CID 11781494
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
(E)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 11811804
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
(E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 19191926
3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-[4-(3,4-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 70291607
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
(E)-1-[2,4-dimethoxy-3,6-bis(phenylmethoxy)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 10816288
(Z)-3-(3,5-dimethyl-4-phenylmethoxyphenyl)prop-2-enamide
CID 170876730

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione?
The IUPAC name of (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) is (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione is COc1cc(/C=C/C(=O)C(C(=O)/C=C/c2cc(OC)c(OCc3ccccc3)c(OC)c2)=C2SC=CS2)cc(OC)c1OCc1ccccc1.
What is the InChIKey of (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione?
The InChIKey is JHWUJEZRRLDYHJ-YTEMWHBBSA-N. The full InChI is InChI=1S/C40H36O8S2/c1-43-33-21-29(22-34(44-2)38(33)47-25-27-11-7-5-8-12-27)15-17-31(41)37(40-49-19-20-50-40)32(42)18-16-30-23-35(45-3)39(36(24-30)46-4)48-26-28-13-9-6-10-14-28/h5-24H,25-26H2,1-4H3/b17-15+,18-16+.
What are the key properties of (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione has a molecular weight of 708.85 g/mol, XLogP of 8.91, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(3,5-dimethoxy-4-phenylmethoxyphenyl)-4-(1,3-dithiol-2-ylidene)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 162372493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).