1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid

C43H36O10 — CID 175938765

IUPAC1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC(C)(c1ccc(Oc2ccc(C3(C(=O)O)C=CC=CC3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(C3(C(=O)O)C=CC=CC3C(=O)O)cc2)cc1
InChIInChI=1S/C43H36O10/c1-41(2,27-9-17-31(18-10-27)52-33-21-13-29(14-22-33)42(39(48)49)25-5-3-7-35(42)37(44)45)28-11-19-32(20-12-28)53-34-23-15-30(16-24-34)43(40(50)51)26-6-4-8-36(43)38(46)47/h3-26,35-36H,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyLIEMHBPQYULSNK-UHFFFAOYSA-N
MW712.75 g/mol
LogP7.90
Rot. Bonds12

About 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid

1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 175938765) has the molecular formula C43H36O10 and a molecular weight of 712.75 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID175938765
Molecular FormulaC43H36O10
Molecular Weight712.75 g/mol
Exact Mass712.23
IUPAC Name1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCC(C)(c1ccc(Oc2ccc(C3(C(=O)O)C=CC=CC3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(C3(C(=O)O)C=CC=CC3C(=O)O)cc2)cc1
InChIInChI=1S/C43H36O10/c1-41(2,27-9-17-31(18-10-27)52-33-21-13-29(14-22-33)42(39(48)49)25-5-3-7-35(42)37(44)45)28-11-19-32(20-12-28)53-34-23-15-30(16-24-34)43(40(50)51)26-6-4-8-36(43)38(46)47/h3-26,35-36H,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyLIEMHBPQYULSNK-UHFFFAOYSA-N
XLogP7.90
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 175938765) is 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid is CC(C)(c1ccc(Oc2ccc(C3(C(=O)O)C=CC=CC3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(C3(C(=O)O)C=CC=CC3C(=O)O)cc2)cc1.
What is the InChIKey of 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is LIEMHBPQYULSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36O10/c1-41(2,27-9-17-31(18-10-27)52-33-21-13-29(14-22-33)42(39(48)49)25-5-3-7-35(42)37(44)45)28-11-19-32(20-12-28)53-34-23-15-30(16-24-34)43(40(50)51)26-6-4-8-36(43)38(46)47/h3-26,35-36H,1-2H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 712.75 g/mol, XLogP of 7.90, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-[4-[4-(1,6-dicarboxycyclohexa-2,4-dien-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 175938765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).