[(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate

C36H34N2O5 — CID 59012256

IUPAC[(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(CCC4COC(C)(C)O4)cc3)ccc1n2C
InChIInChI=1S/C36H34N2O5/c1-23(39)43-37-34(25-8-6-5-7-9-25)27-15-18-32-30(20-27)31-21-28(16-19-33(31)38(32)4)35(40)26-13-10-24(11-14-26)12-17-29-22-41-36(2,3)42-29/h5-11,13-16,18-21,29H,12,17,22H2,1-4H3/b37-34+
InChIKeyXUJMQAUXWJTCBV-NFSLGCCLSA-N
MW574.68 g/mol
LogP6.96
Rot. Bonds8

About [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate

[(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate (PubChem CID 59012256) has the molecular formula C36H34N2O5 and a molecular weight of 574.68 g/mol. Its IUPAC name is [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate
PubChem CID59012256
Molecular FormulaC36H34N2O5
Molecular Weight574.68 g/mol
Exact Mass574.25
IUPAC Name[(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate
SMILESCC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(CCC4COC(C)(C)O4)cc3)ccc1n2C
InChIInChI=1S/C36H34N2O5/c1-23(39)43-37-34(25-8-6-5-7-9-25)27-15-18-32-30(20-27)31-21-28(16-19-33(31)38(32)4)35(40)26-13-10-24(11-14-26)12-17-29-22-41-36(2,3)42-29/h5-11,13-16,18-21,29H,12,17,22H2,1-4H3/b37-34+
InChIKeyXUJMQAUXWJTCBV-NFSLGCCLSA-N
XLogP6.96
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
The IUPAC name of [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate (CID 59012256) is [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate.
What is the SMILES notation for [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
The canonical SMILES for [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate is CC(=O)O/N=C(\c1ccccc1)c1ccc2c(c1)c1cc(C(=O)c3ccc(CCC4COC(C)(C)O4)cc3)ccc1n2C.
What is the InChIKey of [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
The InChIKey is XUJMQAUXWJTCBV-NFSLGCCLSA-N. The full InChI is InChI=1S/C36H34N2O5/c1-23(39)43-37-34(25-8-6-5-7-9-25)27-15-18-32-30(20-27)31-21-28(16-19-33(31)38(32)4)35(40)26-13-10-24(11-14-26)12-17-29-22-41-36(2,3)42-29/h5-11,13-16,18-21,29H,12,17,22H2,1-4H3/b37-34+.
What are the key properties of [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate?
[(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate has a molecular weight of 574.68 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[6-[4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]benzoyl]-9-methylcarbazol-3-yl]-phenylmethylidene]amino] acetate is sourced from PubChem (CID 59012256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).