1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene

C30H26O2S2 — CID 177470664

IUPAC1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene
SMILESCOc1ccccc1/C(=C/C=C(\Sc1ccccc1)c1ccccc1OC)Sc1ccccc1
InChIInChI=1S/C30H26O2S2/c1-31-27-19-11-9-17-25(27)29(33-23-13-5-3-6-14-23)21-22-30(34-24-15-7-4-8-16-24)26-18-10-12-20-28(26)32-2/h3-22H,1-2H3/b29-21-,30-22-
InChIKeyRAVCIFGCWLJUJE-DHQAUHHZSA-N
MW482.67 g/mol
LogP8.67
Rot. Bonds9

About 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene

1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene (PubChem CID 177470664) has the molecular formula C30H26O2S2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene
PubChem CID177470664
Molecular FormulaC30H26O2S2
Molecular Weight482.67 g/mol
Exact Mass482.14
IUPAC Name1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene
SMILESCOc1ccccc1/C(=C/C=C(\Sc1ccccc1)c1ccccc1OC)Sc1ccccc1
InChIInChI=1S/C30H26O2S2/c1-31-27-19-11-9-17-25(27)29(33-23-13-5-3-6-14-23)21-22-30(34-24-15-7-4-8-16-24)26-18-10-12-20-28(26)32-2/h3-22H,1-2H3/b29-21-,30-22-
InChIKeyRAVCIFGCWLJUJE-DHQAUHHZSA-N
XLogP8.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene?
The IUPAC name of 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene (CID 177470664) is 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene.
What is the SMILES notation for 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene?
The canonical SMILES for 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene is COc1ccccc1/C(=C/C=C(\Sc1ccccc1)c1ccccc1OC)Sc1ccccc1.
What is the InChIKey of 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene?
The InChIKey is RAVCIFGCWLJUJE-DHQAUHHZSA-N. The full InChI is InChI=1S/C30H26O2S2/c1-31-27-19-11-9-17-25(27)29(33-23-13-5-3-6-14-23)21-22-30(34-24-15-7-4-8-16-24)26-18-10-12-20-28(26)32-2/h3-22H,1-2H3/b29-21-,30-22-.
What are the key properties of 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene?
1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene has a molecular weight of 482.67 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(1Z,3Z)-4-(2-methoxyphenyl)-1,4-bis(phenylsulfanyl)buta-1,3-dienyl]benzene is sourced from PubChem (CID 177470664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).