2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid

C36H31ClO6S — CID 21102436

IUPAC2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid
SMILESCc1cc(SC/C=C/c2ccc3c(c2)Cc2cc(/C=C/COc4ccc(CC(=O)O)cc4Cl)ccc2-3)ccc1OCC(=O)O
InChIInChI=1S/C36H31ClO6S/c1-23-16-29(9-13-33(23)43-22-36(40)41)44-15-3-5-25-7-11-31-28(18-25)21-27-17-24(6-10-30(27)31)4-2-14-42-34-12-8-26(19-32(34)37)20-35(38)39/h2-13,16-19H,14-15,20-22H2,1H3,(H,38,39)(H,40,41)/b4-2+,5-3+
InChIKeyAXVRHTCVBCLTHJ-ZUVMSYQZSA-N
MW627.16 g/mol
LogP8.21
Rot. Bonds13

About 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid

2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid (PubChem CID 21102436) has the molecular formula C36H31ClO6S and a molecular weight of 627.16 g/mol. Its IUPAC name is 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid
PubChem CID21102436
Molecular FormulaC36H31ClO6S
Molecular Weight627.16 g/mol
Exact Mass626.15
IUPAC Name2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid
SMILESCc1cc(SC/C=C/c2ccc3c(c2)Cc2cc(/C=C/COc4ccc(CC(=O)O)cc4Cl)ccc2-3)ccc1OCC(=O)O
InChIInChI=1S/C36H31ClO6S/c1-23-16-29(9-13-33(23)43-22-36(40)41)44-15-3-5-25-7-11-31-28(18-25)21-27-17-24(6-10-30(27)31)4-2-14-42-34-12-8-26(19-32(34)37)20-35(38)39/h2-13,16-19H,14-15,20-22H2,1H3,(H,38,39)(H,40,41)/b4-2+,5-3+
InChIKeyAXVRHTCVBCLTHJ-ZUVMSYQZSA-N
XLogP8.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.16
LogP ≤ 58.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid (CID 21102436) is 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid is Cc1cc(SC/C=C/c2ccc3c(c2)Cc2cc(/C=C/COc4ccc(CC(=O)O)cc4Cl)ccc2-3)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
The InChIKey is AXVRHTCVBCLTHJ-ZUVMSYQZSA-N. The full InChI is InChI=1S/C36H31ClO6S/c1-23-16-29(9-13-33(23)43-22-36(40)41)44-15-3-5-25-7-11-31-28(18-25)21-27-17-24(6-10-30(27)31)4-2-14-42-34-12-8-26(19-32(34)37)20-35(38)39/h2-13,16-19H,14-15,20-22H2,1H3,(H,38,39)(H,40,41)/b4-2+,5-3+.
What are the key properties of 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid?
2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid has a molecular weight of 627.16 g/mol, XLogP of 8.21, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[7-[(E)-3-[4-(carboxymethoxy)-3-methylphenyl]sulfanylprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoxy]-3-chlorophenyl]acetic acid is sourced from PubChem (CID 21102436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).