2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid

C42H40N2O6 — CID 132551994

IUPAC2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
SMILESCCN(CC)C1C=CC2=C(c3ccccc3C(=O)O)c3cc4c(cc3OC2=C1)C(c1ccccc1C(=O)O)=C1C=CC(N(CC)CC)C=C1O4
InChIInChI=1S/C42H40N2O6/c1-5-43(6-2)25-17-19-31-35(21-25)49-37-23-34-38(24-33(37)39(31)27-13-9-11-15-29(27)41(45)46)50-36-22-26(44(7-3)8-4)18-20-32(36)40(34)28-14-10-12-16-30(28)42(47)48/h9-26H,5-8H2,1-4H3,(H,45,46)(H,47,48)
InChIKeyJQCWPEPPDWOFAO-UHFFFAOYSA-N
MW668.79 g/mol
LogP7.80
Rot. Bonds10

About 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid

2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid (PubChem CID 132551994) has the molecular formula C42H40N2O6 and a molecular weight of 668.79 g/mol. Its IUPAC name is 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid.

Molecular Properties

Compound Name2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
PubChem CID132551994
Molecular FormulaC42H40N2O6
Molecular Weight668.79 g/mol
Exact Mass668.29
IUPAC Name2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
SMILESCCN(CC)C1C=CC2=C(c3ccccc3C(=O)O)c3cc4c(cc3OC2=C1)C(c1ccccc1C(=O)O)=C1C=CC(N(CC)CC)C=C1O4
InChIInChI=1S/C42H40N2O6/c1-5-43(6-2)25-17-19-31-35(21-25)49-37-23-34-38(24-33(37)39(31)27-13-9-11-15-29(27)41(45)46)50-36-22-26(44(7-3)8-4)18-20-32(36)40(34)28-14-10-12-16-30(28)42(47)48/h9-26H,5-8H2,1-4H3,(H,45,46)(H,47,48)
InChIKeyJQCWPEPPDWOFAO-UHFFFAOYSA-N
XLogP7.80
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid?
The IUPAC name of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid (CID 132551994) is 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid.
What is the SMILES notation for 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid?
The canonical SMILES for 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid is CCN(CC)C1C=CC2=C(c3ccccc3C(=O)O)c3cc4c(cc3OC2=C1)C(c1ccccc1C(=O)O)=C1C=CC(N(CC)CC)C=C1O4.
What is the InChIKey of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid?
The InChIKey is JQCWPEPPDWOFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O6/c1-5-43(6-2)25-17-19-31-35(21-25)49-37-23-34-38(24-33(37)39(31)27-13-9-11-15-29(27)41(45)46)50-36-22-26(44(7-3)8-4)18-20-32(36)40(34)28-14-10-12-16-30(28)42(47)48/h9-26H,5-8H2,1-4H3,(H,45,46)(H,47,48).
What are the key properties of 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid?
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid has a molecular weight of 668.79 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid is sourced from PubChem (CID 132551994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).