9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

C25H19NO6 — CID 142723711

IUPAC9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3[nH]c4ccccc4c3c2)cc1OC(C)=O
InChIInChI=1S/C25H19NO6/c1-15(27)30-23-11-7-17(13-24(23)31-16(2)28)8-12-25(29)32-18-9-10-22-20(14-18)19-5-3-4-6-21(19)26-22/h3-14,26H,1-2H3/b12-8+
InChIKeyDJKQLBWMIQATGQ-XYOKQWHBSA-N
MW429.43 g/mol
LogP4.79
Rot. Bonds5

About 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (PubChem CID 142723711) has the molecular formula C25H19NO6 and a molecular weight of 429.43 g/mol. Its IUPAC name is 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
PubChem CID142723711
Molecular FormulaC25H19NO6
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3[nH]c4ccccc4c3c2)cc1OC(C)=O
InChIInChI=1S/C25H19NO6/c1-15(27)30-23-11-7-17(13-24(23)31-16(2)28)8-12-25(29)32-18-9-10-22-20(14-18)19-5-3-4-6-21(19)26-22/h3-14,26H,1-2H3/b12-8+
InChIKeyDJKQLBWMIQATGQ-XYOKQWHBSA-N
XLogP4.79
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

9H-carbazol-3-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 142723697
9H-carbazol-3-yl (E)-3-thiophen-3-ylprop-2-enoate
CID 142723689
tert-butyl (E)-3-(9H-carbazol-3-yl)prop-2-enoate
CID 11551058
(4-sulfanylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 129252386
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[4-(pentafluoro-λ6-sulfanyl)phenyl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 118056185
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
9H-carbazol-3-yl benzoate
CID 142723701
(E)-N-(9H-carbazol-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 122192252
(2-acetyl-3-methoxyphenyl) (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 71569085

Frequently Asked Questions

What is the IUPAC name of 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The IUPAC name of 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate (CID 142723711) is 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The canonical SMILES for 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc3[nH]c4ccccc4c3c2)cc1OC(C)=O.
What is the InChIKey of 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
The InChIKey is DJKQLBWMIQATGQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H19NO6/c1-15(27)30-23-11-7-17(13-24(23)31-16(2)28)8-12-25(29)32-18-9-10-22-20(14-18)19-5-3-4-6-21(19)26-22/h3-14,26H,1-2H3/b12-8+.
What are the key properties of 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate?
9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate has a molecular weight of 429.43 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazol-3-yl (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 142723711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).