2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid

C42H37NO6 — CID 88566913

IUPAC2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid
SMILESCC1=CC(C)(C)N(C)c2cc3oc4cc(=O)c(C56OOC(C)(C7C=CC=CC75)C5C=CC=CC56)cc-4c(-c4ccccc4C(=O)O)c3cc21
InChIInChI=1S/C42H37NO6/c1-23-22-40(2,3)43(5)34-20-36-27(18-26(23)34)38(24-12-6-7-13-25(24)39(45)46)28-19-33(35(44)21-37(28)47-36)42-31-16-10-8-14-29(31)41(4,48-49-42)30-15-9-11-17-32(30)42/h6-22,29-32H,1-5H3,(H,45,46)
InChIKeyWQPVXESHYCLVQM-UHFFFAOYSA-N
MW651.76 g/mol
LogP8.54
Rot. Bonds3

About 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid

2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid (PubChem CID 88566913) has the molecular formula C42H37NO6 and a molecular weight of 651.76 g/mol. Its IUPAC name is 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid
PubChem CID88566913
Molecular FormulaC42H37NO6
Molecular Weight651.76 g/mol
Exact Mass651.26
IUPAC Name2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid
SMILESCC1=CC(C)(C)N(C)c2cc3oc4cc(=O)c(C56OOC(C)(C7C=CC=CC75)C5C=CC=CC56)cc-4c(-c4ccccc4C(=O)O)c3cc21
InChIInChI=1S/C42H37NO6/c1-23-22-40(2,3)43(5)34-20-36-27(18-26(23)34)38(24-12-6-7-13-25(24)39(45)46)28-19-33(35(44)21-37(28)47-36)42-31-16-10-8-14-29(31)41(4,48-49-42)30-15-9-11-17-32(30)42/h6-22,29-32H,1-5H3,(H,45,46)
InChIKeyWQPVXESHYCLVQM-UHFFFAOYSA-N
XLogP8.54
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid?
The IUPAC name of 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid (CID 88566913) is 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid.
What is the SMILES notation for 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid?
The canonical SMILES for 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid is CC1=CC(C)(C)N(C)c2cc3oc4cc(=O)c(C56OOC(C)(C7C=CC=CC75)C5C=CC=CC56)cc-4c(-c4ccccc4C(=O)O)c3cc21.
What is the InChIKey of 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid?
The InChIKey is WQPVXESHYCLVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37NO6/c1-23-22-40(2,3)43(5)34-20-36-27(18-26(23)34)38(24-12-6-7-13-25(24)39(45)46)28-19-33(35(44)21-37(28)47-36)42-31-16-10-8-14-29(31)41(4,48-49-42)30-15-9-11-17-32(30)42/h6-22,29-32H,1-5H3,(H,45,46).
What are the key properties of 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid?
2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid has a molecular weight of 651.76 g/mol, XLogP of 8.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2,2,4-tetramethyl-8-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-9-oxochromeno[3,2-g]quinolin-6-yl]benzoic acid is sourced from PubChem (CID 88566913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).