(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione

C37H36ClNO4 — CID 23550569

IUPAC(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione
SMILESCC1=C/C(=C2\C(=O)c3cc(C)c(Cl)cc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)O1
InChIInChI=1S/C37H36ClNO4/c1-19-12-23(43-35-25(19)17-28-32-31(35)37(6,7)9-11-39(32)10-8-36(28,4)5)16-24-15-22(14-21(3)42-24)30-33(40)26-13-20(2)29(38)18-27(26)34(30)41/h12-18H,8-11H2,1-7H3/b23-16+,30-22-
InChIKeyAKEHPDDFLPQFGK-VQWMQKGESA-N
MW594.15 g/mol
LogP8.69
Rot. Bonds1

About (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione

(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione (PubChem CID 23550569) has the molecular formula C37H36ClNO4 and a molecular weight of 594.15 g/mol. Its IUPAC name is (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione
PubChem CID23550569
Molecular FormulaC37H36ClNO4
Molecular Weight594.15 g/mol
Exact Mass593.23
IUPAC Name(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione
SMILESCC1=C/C(=C2\C(=O)c3cc(C)c(Cl)cc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)O1
InChIInChI=1S/C37H36ClNO4/c1-19-12-23(43-35-25(19)17-28-32-31(35)37(6,7)9-11-39(32)10-8-36(28,4)5)16-24-15-22(14-21(3)42-24)30-33(40)26-13-20(2)29(38)18-27(26)34(30)41/h12-18H,8-11H2,1-7H3/b23-16+,30-22-
InChIKeyAKEHPDDFLPQFGK-VQWMQKGESA-N
XLogP8.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.15
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione?
The IUPAC name of (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione (CID 23550569) is (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione.
What is the SMILES notation for (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione?
The canonical SMILES for (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione is CC1=C/C(=C2\C(=O)c3cc(C)c(Cl)cc3C2=O)C=C(/C=C2\C=C(C)c3cc4c5c(c3O2)C(C)(C)CCN5CCC4(C)C)O1.
What is the InChIKey of (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione?
The InChIKey is AKEHPDDFLPQFGK-VQWMQKGESA-N. The full InChI is InChI=1S/C37H36ClNO4/c1-19-12-23(43-35-25(19)17-28-32-31(35)37(6,7)9-11-39(32)10-8-36(28,4)5)16-24-15-22(14-21(3)42-24)30-33(40)26-13-20(2)29(38)18-27(26)34(30)41/h12-18H,8-11H2,1-7H3/b23-16+,30-22-.
What are the key properties of (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione?
(2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione has a molecular weight of 594.15 g/mol, XLogP of 8.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-6-methyl-2-[2-methyl-6-[(E)-(6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-ylidene)methyl]pyran-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 23550569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).