2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

C38H36O6S2 — CID 21102438

IUPAC2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOC(=O)COc1ccc(SC/C=C/c2ccc3c(c2)Cc2cc(/C=C/CSc4ccc(OCC(=O)O)c(C)c4)ccc2-3)cc1C
InChIInChI=1S/C38H36O6S2/c1-25-18-31(10-14-35(25)43-23-37(39)40)45-16-4-6-27-8-12-33-29(20-27)22-30-21-28(9-13-34(30)33)7-5-17-46-32-11-15-36(26(2)19-32)44-24-38(41)42-3/h4-15,18-21H,16-17,22-24H2,1-3H3,(H,39,40)/b6-4+,7-5+
InChIKeyBPGVRXYNWKPIPT-YDFGWWAZSA-N
MW652.83 g/mol
LogP8.50
Rot. Bonds14

About 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 21102438) has the molecular formula C38H36O6S2 and a molecular weight of 652.83 g/mol. Its IUPAC name is 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID21102438
Molecular FormulaC38H36O6S2
Molecular Weight652.83 g/mol
Exact Mass652.20
IUPAC Name2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCOC(=O)COc1ccc(SC/C=C/c2ccc3c(c2)Cc2cc(/C=C/CSc4ccc(OCC(=O)O)c(C)c4)ccc2-3)cc1C
InChIInChI=1S/C38H36O6S2/c1-25-18-31(10-14-35(25)43-23-37(39)40)45-16-4-6-27-8-12-33-29(20-27)22-30-21-28(9-13-34(30)33)7-5-17-46-32-11-15-36(26(2)19-32)44-24-38(41)42-3/h4-15,18-21H,16-17,22-24H2,1-3H3,(H,39,40)/b6-4+,7-5+
InChIKeyBPGVRXYNWKPIPT-YDFGWWAZSA-N
XLogP8.50
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.83
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid (CID 21102438) is 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is COC(=O)COc1ccc(SC/C=C/c2ccc3c(c2)Cc2cc(/C=C/CSc4ccc(OCC(=O)O)c(C)c4)ccc2-3)cc1C.
What is the InChIKey of 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is BPGVRXYNWKPIPT-YDFGWWAZSA-N. The full InChI is InChI=1S/C38H36O6S2/c1-25-18-31(10-14-35(25)43-23-37(39)40)45-16-4-6-27-8-12-33-29(20-27)22-30-21-28(9-13-34(30)33)7-5-17-46-32-11-15-36(26(2)19-32)44-24-38(41)42-3/h4-15,18-21H,16-17,22-24H2,1-3H3,(H,39,40)/b6-4+,7-5+.
What are the key properties of 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 652.83 g/mol, XLogP of 8.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[7-[(E)-3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 21102438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).