1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene

C38H40N2O14S — CID 142801189

IUPAC1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
SMILESCOc1cc(OC)c(C=CC(c2ccc(OC)c([N+](=O)[O-])c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C38H40N2O14S/c1-47-25-19-33(51-5)27(34(20-25)52-6)11-15-37(23-9-13-31(49-3)29(17-23)39(41)42)55(45,46)38(24-10-14-32(50-4)30(18-24)40(43)44)16-12-28-35(53-7)21-26(48-2)22-36(28)54-8/h9-22,37-38H,1-8H3
InChIKeyBEUNVYWEHTWEOQ-UHFFFAOYSA-N
MW780.80 g/mol
LogP7.20
Rot. Bonds18

About 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene

1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene (PubChem CID 142801189) has the molecular formula C38H40N2O14S and a molecular weight of 780.80 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
PubChem CID142801189
Molecular FormulaC38H40N2O14S
Molecular Weight780.80 g/mol
Exact Mass780.22
IUPAC Name1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene
SMILESCOc1cc(OC)c(C=CC(c2ccc(OC)c([N+](=O)[O-])c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C38H40N2O14S/c1-47-25-19-33(51-5)27(34(20-25)52-6)11-15-37(23-9-13-31(49-3)29(17-23)39(41)42)55(45,46)38(24-10-14-32(50-4)30(18-24)40(43)44)16-12-28-35(53-7)21-26(48-2)22-36(28)54-8/h9-22,37-38H,1-8H3
InChIKeyBEUNVYWEHTWEOQ-UHFFFAOYSA-N
XLogP7.20
TPSA194.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.80
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]methanesulfonamide
CID 173031277
1-[3-(4-methoxyphenyl)-3-[1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
CID 173033126
1-[(E)-3-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)-3-(2-nitrophenyl)prop-2-enyl]sulfonylprop-1-enyl]-2-nitrobenzene
CID 87211098
4-amino-N-[5-[1-[1-[3-[(4-aminobenzoyl)amino]-4-methoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-methoxyphenyl]benzamide
CID 173031234
2,2,3,3,3-pentafluoro-N-[2-methoxy-5-[1-[1-[4-methoxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]phenyl]propanamide
CID 173031236
2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid
CID 69090827
1-[3-[3-(3,5-dimethoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 68531173
3-methoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]phenol
CID 25050820
1,3,5-trimethoxy-2-[(4-nitrophenyl)-(2,4,6-trimethoxyphenyl)methyl]benzene
CID 11662781
1,5-dimethoxy-3-nitro-2-[(E)-2-nitroethenyl]benzene
CID 1421523
1-ethoxy-4-[3-[3-(4-ethoxy-3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-2-methoxybenzene;1-methoxy-2-[1-[1-(2-methoxy-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enyl]sulfonyl-3-(4-nitrophenyl)prop-2-enyl]-4-nitrobenzene
CID 173194001
2-(4-methoxy-3-nitrobenzoyl)sulfonylacetic acid
CID 170836346

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
The IUPAC name of 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene (CID 142801189) is 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene is COc1cc(OC)c(C=CC(c2ccc(OC)c([N+](=O)[O-])c2)S(=O)(=O)C(C=Cc2c(OC)cc(OC)cc2OC)c2ccc(OC)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
The InChIKey is BEUNVYWEHTWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O14S/c1-47-25-19-33(51-5)27(34(20-25)52-6)11-15-37(23-9-13-31(49-3)29(17-23)39(41)42)55(45,46)38(24-10-14-32(50-4)30(18-24)40(43)44)16-12-28-35(53-7)21-26(48-2)22-36(28)54-8/h9-22,37-38H,1-8H3.
What are the key properties of 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene?
1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene has a molecular weight of 780.80 g/mol, XLogP of 7.20, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-[3-(4-methoxy-3-nitrophenyl)-3-[1-(4-methoxy-3-nitrophenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonylprop-1-enyl]benzene is sourced from PubChem (CID 142801189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).