[[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate

C47H55N3O7 — CID 123496991

About [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate

[[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate (PubChem CID 123496991) has the molecular formula C47H55N3O7 and a molecular weight of 773.97 g/mol. Its IUPAC name is [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate.

Molecular Properties

• Compound Name: [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate
• PubChem CID: 123496991
• Molecular Formula: C47H55N3O7
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.40
• IUPAC Name: [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2ccc(C(CC(C)N(OC(C)=O)C(C)=O)=NOC(C)=O)cc2c2cc(C(=O)c3ccc(OCC4CCCC4)cc3)c3ccccc3c21
• InChI: InChI=1S/C47H55N3O7/c1-7-9-14-34(8-2)28-49-45-24-21-37(44(48-56-32(5)52)25-30(3)50(31(4)51)57-33(6)53)26-41(45)42-27-43(39-17-12-13-18-40(39)46(42)49)47(54)36-19-22-38(23-20-36)55-29-35-15-10-11-16-35/h12-13,17-24,26-27,30,34-35H,7-11,14-16,25,28-29H2,1-6H3
• InChIKey: KECNDFWFZUIPGD-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate?

The IUPAC name of [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate (CID 123496991) is [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate.

What is the SMILES notation for [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate?

The canonical SMILES for [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate is CCCCC(CC)Cn1c2ccc(C(CC(C)N(OC(C)=O)C(C)=O)=NOC(C)=O)cc2c2cc(C(=O)c3ccc(OCC4CCCC4)cc3)c3ccccc3c21.

What is the InChIKey of [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate?

The InChIKey is KECNDFWFZUIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N3O7/c1-7-9-14-34(8-2)28-49-45-24-21-37(44(48-56-32(5)52)25-30(3)50(31(4)51)57-33(6)53)26-41(45)42-27-43(39-17-12-13-18-40(39)46(42)49)47(54)36-19-22-38(23-20-36)55-29-35-15-10-11-16-35/h12-13,17-24,26-27,30,34-35H,7-11,14-16,25,28-29H2,1-6H3.

What are the key properties of [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate?

[[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate has a molecular weight of 773.97 g/mol, XLogP of 10.34, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[acetyl(acetyloxy)amino]-1-[5-[4-(cyclopentylmethoxy)benzoyl]-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]butylidene]amino] acetate is sourced from PubChem (CID 123496991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).