(Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline

C33H36N2O7 — CID 158153443

IUPAC(Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline
SMILESCC(=O)Nc1ccc2c(c1)C=CC(C)(C)O2.Cc1cc(C)c2cc3c(cc2n1)C=CC(C)(C)O3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17NO.C13H15NO2.C4H4O4/c1-10-7-11(2)17-14-8-12-5-6-16(3,4)18-15(12)9-13(10)14;1-9(15)14-11-4-5-12-10(8-11)6-7-13(2,3)16-12;5-3(6)1-2-4(7)8/h5-9H,1-4H3;4-8H,1-3H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyGGCFASCWGBNFFA-KSBRXOFISA-N
MW572.66 g/mol
LogP6.58
Rot. Bonds3

About (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline

(Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline (PubChem CID 158153443) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline
PubChem CID158153443
Molecular FormulaC33H36N2O7
Molecular Weight572.66 g/mol
Exact Mass572.25
IUPAC Name(Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline
SMILESCC(=O)Nc1ccc2c(c1)C=CC(C)(C)O2.Cc1cc(C)c2cc3c(cc2n1)C=CC(C)(C)O3.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17NO.C13H15NO2.C4H4O4/c1-10-7-11(2)17-14-8-12-5-6-16(3,4)18-15(12)9-13(10)14;1-9(15)14-11-4-5-12-10(8-11)6-7-13(2,3)16-12;5-3(6)1-2-4(7)8/h5-9H,1-4H3;4-8H,1-3H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyGGCFASCWGBNFFA-KSBRXOFISA-N
XLogP6.58
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline?
The IUPAC name of (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline (CID 158153443) is (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline is CC(=O)Nc1ccc2c(c1)C=CC(C)(C)O2.Cc1cc(C)c2cc3c(cc2n1)C=CC(C)(C)O3.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline?
The InChIKey is GGCFASCWGBNFFA-KSBRXOFISA-N. The full InChI is InChI=1S/C16H17NO.C13H15NO2.C4H4O4/c1-10-7-11(2)17-14-8-12-5-6-16(3,4)18-15(12)9-13(10)14;1-9(15)14-11-4-5-12-10(8-11)6-7-13(2,3)16-12;5-3(6)1-2-4(7)8/h5-9H,1-4H3;4-8H,1-3H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline?
(Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline has a molecular weight of 572.66 g/mol, XLogP of 6.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(2,2-dimethylchromen-6-yl)acetamide;2,2,7,9-tetramethylpyrano[2,3-g]quinoline is sourced from PubChem (CID 158153443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).