[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

C47H50N2O3 — CID 88586993

About [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (PubChem CID 88586993) has the molecular formula C47H50N2O3 and a molecular weight of 690.93 g/mol. Its IUPAC name is [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
• PubChem CID: 88586993
• Molecular Formula: C47H50N2O3
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.38
• IUPAC Name: [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
• SMILES: C/C=C(\C)c1ccc(/C(=N/OC(C)=O)c2ccc3c(c2)c2cc(C(=O)c4c(C)cc(C)cc4C)c4ccccc4c2n3CC(CC)CCCC)cc1
• InChI: InChI=1S/C47H50N2O3/c1-9-12-15-34(11-3)28-49-43-23-22-37(45(48-52-33(8)50)36-20-18-35(19-21-36)30(5)10-2)26-40(43)41-27-42(38-16-13-14-17-39(38)46(41)49)47(51)44-31(6)24-29(4)25-32(44)7/h10,13-14,16-27,34H,9,11-12,15,28H2,1-8H3/b30-10+,48-45-
• InChIKey: MXERYBALOJCCNK-UZQDQHLCSA-N
• XLogP: 12.06
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?

The IUPAC name of [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (CID 88586993) is [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.

What is the SMILES notation for [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?

The canonical SMILES for [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is C/C=C(\C)c1ccc(/C(=N/OC(C)=O)c2ccc3c(c2)c2cc(C(=O)c4c(C)cc(C)cc4C)c4ccccc4c2n3CC(CC)CCCC)cc1.

What is the InChIKey of [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?

The InChIKey is MXERYBALOJCCNK-UZQDQHLCSA-N. The full InChI is InChI=1S/C47H50N2O3/c1-9-12-15-34(11-3)28-49-43-23-22-37(45(48-52-33(8)50)36-20-18-35(19-21-36)30(5)10-2)26-40(43)41-27-42(38-16-13-14-17-39(38)46(41)49)47(51)44-31(6)24-29(4)25-32(44)7/h10,13-14,16-27,34H,9,11-12,15,28H2,1-8H3/b30-10+,48-45-.

What are the key properties of [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?

[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate has a molecular weight of 690.93 g/mol, XLogP of 12.06, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is sourced from PubChem (CID 88586993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).