3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide

C29H21FN2O2 — CID 70684873

IUPAC3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide
SMILESCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)ccc21
InChIInChI=1S/C29H21FN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+
InChIKeyPZCHRFNIISVJGO-FYWRMAATSA-N
MW448.50 g/mol
LogP6.62
Rot. Bonds5

About 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide

3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide (PubChem CID 70684873) has the molecular formula C29H21FN2O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide
PubChem CID70684873
Molecular FormulaC29H21FN2O2
Molecular Weight448.50 g/mol
Exact Mass448.16
IUPAC Name3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide
SMILESCn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)ccc21
InChIInChI=1S/C29H21FN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+
InChIKeyPZCHRFNIISVJGO-FYWRMAATSA-N
XLogP6.62
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]phenyl]benzamide
CID 2832490
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287
(E)-1-(3,4-dimethoxyphenyl)-3-(9-methylcarbazol-3-yl)prop-2-en-1-one
CID 71490478
4-chloro-N-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]benzamide
CID 177378529
3-acetamido-N-(3-fluorophenyl)benzamide
CID 2443243
3-[9-methyl-7-(3-oxo-3-phenylprop-1-enyl)carbazol-2-yl]-1-phenylprop-2-en-1-one
CID 71397195
N-[3-[(3-fluorobenzoyl)amino]phenyl]-3-methylbenzamide
CID 46785922
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858697
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
1,3-dioxo-N-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-2-[3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]carbamoyl]phenyl]isoindole-5-carboxamide
CID 6072018
N-[3-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]phenyl]acetamide
CID 52643191

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide (CID 70684873) is 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide is Cn1c2ccccc2c2cc(/C=C/C(=O)c3cccc(NC(=O)c4cccc(F)c4)c3)ccc21.
What is the InChIKey of 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
The InChIKey is PZCHRFNIISVJGO-FYWRMAATSA-N. The full InChI is InChI=1S/C29H21FN2O2/c1-32-26-11-3-2-10-24(26)25-16-19(12-14-27(25)32)13-15-28(33)20-6-5-9-23(18-20)31-29(34)21-7-4-8-22(30)17-21/h2-18H,1H3,(H,31,34)/b15-13+.
What are the key properties of 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide?
3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[(E)-3-(9-methylcarbazol-3-yl)prop-2-enoyl]phenyl]benzamide is sourced from PubChem (CID 70684873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).