[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate

C36H28N2O6 — CID 142702125

IUPAC[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(-n2c3ccc(C(C)=O)cc3c3cc(C(=O)c4ccc(OCc5ccco5)cc4)ccc32)cc1
InChIInChI=1S/C36H28N2O6/c1-22(37-44-24(3)40)25-6-12-29(13-7-25)38-34-16-10-27(23(2)39)19-32(34)33-20-28(11-17-35(33)38)36(41)26-8-14-30(15-9-26)43-21-31-5-4-18-42-31/h4-20H,21H2,1-3H3
InChIKeyQBNRHNJQWRXGPJ-UHFFFAOYSA-N
MW584.63 g/mol
LogP7.68
Rot. Bonds9

About [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate

[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate (PubChem CID 142702125) has the molecular formula C36H28N2O6 and a molecular weight of 584.63 g/mol. Its IUPAC name is [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate.

Molecular Properties

Compound Name[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
PubChem CID142702125
Molecular FormulaC36H28N2O6
Molecular Weight584.63 g/mol
Exact Mass584.19
IUPAC Name[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate
SMILESCC(=O)ON=C(C)c1ccc(-n2c3ccc(C(C)=O)cc3c3cc(C(=O)c4ccc(OCc5ccco5)cc4)ccc32)cc1
InChIInChI=1S/C36H28N2O6/c1-22(37-44-24(3)40)25-6-12-29(13-7-25)38-34-16-10-27(23(2)39)19-32(34)33-20-28(11-17-35(33)38)36(41)26-8-14-30(15-9-26)43-21-31-5-4-18-42-31/h4-20H,21H2,1-3H3
InChIKeyQBNRHNJQWRXGPJ-UHFFFAOYSA-N
XLogP7.68
TPSA100.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.63
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
The IUPAC name of [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate (CID 142702125) is [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate.
What is the SMILES notation for [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
The canonical SMILES for [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate is CC(=O)ON=C(C)c1ccc(-n2c3ccc(C(C)=O)cc3c3cc(C(=O)c4ccc(OCc5ccco5)cc4)ccc32)cc1.
What is the InChIKey of [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
The InChIKey is QBNRHNJQWRXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2O6/c1-22(37-44-24(3)40)25-6-12-29(13-7-25)38-34-16-10-27(23(2)39)19-32(34)33-20-28(11-17-35(33)38)36(41)26-8-14-30(15-9-26)43-21-31-5-4-18-42-31/h4-20H,21H2,1-3H3.
What are the key properties of [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate?
[1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate has a molecular weight of 584.63 g/mol, XLogP of 7.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-acetyl-6-[4-(furan-2-ylmethoxy)benzoyl]carbazol-9-yl]phenyl]ethylideneamino] acetate is sourced from PubChem (CID 142702125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).