3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid

C41H26O8 — CID 174656697

IUPAC3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid
SMILESO=C(O)c1cccc(-c2ccc(C3(c4ccc(-c5cccc(C(=O)O)c5C(=O)O)cc4)c4ccccc4-c4ccccc43)cc2)c1C(=O)O
InChIInChI=1S/C41H26O8/c42-37(43)31-11-5-9-27(35(31)39(46)47)23-15-19-25(20-16-23)41(33-13-3-1-7-29(33)30-8-2-4-14-34(30)41)26-21-17-24(18-22-26)28-10-6-12-32(38(44)45)36(28)40(48)49/h1-22H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyMHSOGPJGNVHBHO-UHFFFAOYSA-N
MW646.65 g/mol
LogP8.18
Rot. Bonds8

About 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid

3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid (PubChem CID 174656697) has the molecular formula C41H26O8 and a molecular weight of 646.65 g/mol. Its IUPAC name is 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid.

Molecular Properties

Compound Name3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid
PubChem CID174656697
Molecular FormulaC41H26O8
Molecular Weight646.65 g/mol
Exact Mass646.16
IUPAC Name3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid
SMILESO=C(O)c1cccc(-c2ccc(C3(c4ccc(-c5cccc(C(=O)O)c5C(=O)O)cc4)c4ccccc4-c4ccccc43)cc2)c1C(=O)O
InChIInChI=1S/C41H26O8/c42-37(43)31-11-5-9-27(35(31)39(46)47)23-15-19-25(20-16-23)41(33-13-3-1-7-29(33)30-8-2-4-14-34(30)41)26-21-17-24(18-22-26)28-10-6-12-32(38(44)45)36(28)40(48)49/h1-22H,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyMHSOGPJGNVHBHO-UHFFFAOYSA-N
XLogP8.18
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid?
The IUPAC name of 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid (CID 174656697) is 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid.
What is the SMILES notation for 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid?
The canonical SMILES for 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid is O=C(O)c1cccc(-c2ccc(C3(c4ccc(-c5cccc(C(=O)O)c5C(=O)O)cc4)c4ccccc4-c4ccccc43)cc2)c1C(=O)O.
What is the InChIKey of 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid?
The InChIKey is MHSOGPJGNVHBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26O8/c42-37(43)31-11-5-9-27(35(31)39(46)47)23-15-19-25(20-16-23)41(33-13-3-1-7-29(33)30-8-2-4-14-34(30)41)26-21-17-24(18-22-26)28-10-6-12-32(38(44)45)36(28)40(48)49/h1-22H,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid?
3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid has a molecular weight of 646.65 g/mol, XLogP of 8.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[9-[4-(2,3-dicarboxyphenyl)phenyl]fluoren-9-yl]phenyl]phthalic acid is sourced from PubChem (CID 174656697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).