[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

C20H20O4S2 — CID 7997515

IUPAC[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)Oc2ccc(C3SCCS3)cc2OC)c1
InChIInChI=1S/C20H20O4S2/c1-22-16-5-3-4-14(12-16)6-9-19(21)24-17-8-7-15(13-18(17)23-2)20-25-10-11-26-20/h3-9,12-13,20H,10-11H2,1-2H3/b9-6+
InChIKeyKDPNGBMASJGYAC-RMKNXTFCSA-N
MW388.51 g/mol
LogP4.80
Rot. Bonds6

About [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate

[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 7997515) has the molecular formula C20H20O4S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID7997515
Molecular FormulaC20H20O4S2
Molecular Weight388.51 g/mol
Exact Mass388.08
IUPAC Name[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)Oc2ccc(C3SCCS3)cc2OC)c1
InChIInChI=1S/C20H20O4S2/c1-22-16-5-3-4-14(12-16)6-9-19(21)24-17-8-7-15(13-18(17)23-2)20-25-10-11-26-20/h3-9,12-13,20H,10-11H2,1-2H3/b9-6+
InChIKeyKDPNGBMASJGYAC-RMKNXTFCSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-2-methoxyphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2715605
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085
[2-(1,3-dithian-2-yl)-4-methoxyphenyl] (Z)-3-pyridin-4-ylprop-2-enoate
CID 164827641
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
methyl 3-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 7924254
(4-carbamoylphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8803322
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[4-[(3R,3aR,6S,6aS)-6-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162974835
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 7997515) is [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)Oc2ccc(C3SCCS3)cc2OC)c1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is KDPNGBMASJGYAC-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H20O4S2/c1-22-16-5-3-4-14(12-16)6-9-19(21)24-17-8-7-15(13-18(17)23-2)20-25-10-11-26-20/h3-9,12-13,20H,10-11H2,1-2H3/b9-6+.
What are the key properties of [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 388.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7997515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).