(15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone

C38H50N2O13 — CID 11285627

IUPAC(15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone
SMILESCN(C)c1ccc(/C=C2/C(=O)OCCOCCOCCOCCOC(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)OCCOCCOCCOC2=O)cc1
InChIInChI=1S/C38H50N2O13/c1-39(2)31-9-5-29(6-10-31)27-33-35(41)50-23-19-46-15-13-45-14-16-47-20-24-51-36(42)34(28-30-7-11-32(12-8-30)40(3)4)38(44)53-26-22-49-18-17-48-21-25-52-37(33)43/h5-12,27-28H,13-26H2,1-4H3/b33-27-,34-28+
InChIKeyDPZITZKOLPCJEM-DENOHBPFSA-N
MW742.82 g/mol
LogP2.56
Rot. Bonds4

About (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone

(15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone (PubChem CID 11285627) has the molecular formula C38H50N2O13 and a molecular weight of 742.82 g/mol. Its IUPAC name is (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone.

Molecular Properties

Compound Name(15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone
PubChem CID11285627
Molecular FormulaC38H50N2O13
Molecular Weight742.82 g/mol
Exact Mass742.33
IUPAC Name(15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone
SMILESCN(C)c1ccc(/C=C2/C(=O)OCCOCCOCCOCCOC(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)OCCOCCOCCOC2=O)cc1
InChIInChI=1S/C38H50N2O13/c1-39(2)31-9-5-29(6-10-31)27-33-35(41)50-23-19-46-15-13-45-14-16-47-20-24-51-36(42)34(28-30-7-11-32(12-8-30)40(3)4)38(44)53-26-22-49-18-17-48-21-25-52-37(33)43/h5-12,27-28H,13-26H2,1-4H3/b33-27-,34-28+
InChIKeyDPZITZKOLPCJEM-DENOHBPFSA-N
XLogP2.56
TPSA157.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone?
The IUPAC name of (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone (CID 11285627) is (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone.
What is the SMILES notation for (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone?
The canonical SMILES for (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone is CN(C)c1ccc(/C=C2/C(=O)OCCOCCOCCOCCOC(=O)/C(=C\c3ccc(N(C)C)cc3)C(=O)OCCOCCOCCOC2=O)cc1.
What is the InChIKey of (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone?
The InChIKey is DPZITZKOLPCJEM-DENOHBPFSA-N. The full InChI is InChI=1S/C38H50N2O13/c1-39(2)31-9-5-29(6-10-31)27-33-35(41)50-23-19-46-15-13-45-14-16-47-20-24-51-36(42)34(28-30-7-11-32(12-8-30)40(3)4)38(44)53-26-22-49-18-17-48-21-25-52-37(33)43/h5-12,27-28H,13-26H2,1-4H3/b33-27-,34-28+.
What are the key properties of (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone?
(15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone has a molecular weight of 742.82 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (15E,28Z)-15,28-bis[[4-(dimethylamino)phenyl]methylidene]-1,4,7,10,13,17,20,23,26-nonaoxacyclononacosane-14,16,27,29-tetrone is sourced from PubChem (CID 11285627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).