[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

C47H48F4N2O7 — CID 87281128

IUPAC[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCOCCOc1ccccc1/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(COC(C)C)OCC(F)(F)C(F)F
InChIInChI=1S/C47H48F4N2O7/c1-27(2)58-25-33(59-26-47(50,51)46(48)49)24-53-40-17-16-32(43(52-60-31(6)54)36-14-10-11-15-41(36)57-19-18-56-7)22-37(40)38-23-39(34-12-8-9-13-35(34)44(38)53)45(55)42-29(4)20-28(3)21-30(42)5/h8-17,20-23,27,33,46H,18-19,24-26H2,1-7H3/b52-43+
InChIKeyHKWNZSHRVZBVFQ-BVNBSJSXSA-N
MW828.90 g/mol
LogP10.16
Rot. Bonds18

About [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate

[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (PubChem CID 87281128) has the molecular formula C47H48F4N2O7 and a molecular weight of 828.90 g/mol. Its IUPAC name is [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
PubChem CID87281128
Molecular FormulaC47H48F4N2O7
Molecular Weight828.90 g/mol
Exact Mass828.34
IUPAC Name[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
SMILESCOCCOc1ccccc1/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(COC(C)C)OCC(F)(F)C(F)F
InChIInChI=1S/C47H48F4N2O7/c1-27(2)58-25-33(59-26-47(50,51)46(48)49)24-53-40-17-16-32(43(52-60-31(6)54)36-14-10-11-15-41(36)57-19-18-56-7)22-37(40)38-23-39(34-12-8-9-13-35(34)44(38)53)45(55)42-29(4)20-28(3)21-30(42)5/h8-17,20-23,27,33,46H,18-19,24-26H2,1-7H3/b52-43+
InChIKeyHKWNZSHRVZBVFQ-BVNBSJSXSA-N
XLogP10.16
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate (CID 87281128) is [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is COCCOc1ccccc1/C(=N/OC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c1n2CC(COC(C)C)OCC(F)(F)C(F)F.
What is the InChIKey of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
The InChIKey is HKWNZSHRVZBVFQ-BVNBSJSXSA-N. The full InChI is InChI=1S/C47H48F4N2O7/c1-27(2)58-25-33(59-26-47(50,51)46(48)49)24-53-40-17-16-32(43(52-60-31(6)54)36-14-10-11-15-41(36)57-19-18-56-7)22-37(40)38-23-39(34-12-8-9-13-35(34)44(38)53)45(55)42-29(4)20-28(3)21-30(42)5/h8-17,20-23,27,33,46H,18-19,24-26H2,1-7H3/b52-43+.
What are the key properties of [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate?
[(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate has a molecular weight of 828.90 g/mol, XLogP of 10.16, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[2-(2-methoxyethoxy)phenyl]-[11-[3-propan-2-yloxy-2-(2,2,3,3-tetrafluoropropoxy)propyl]-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate is sourced from PubChem (CID 87281128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).