(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide

C29H22ClFN2O — CID 2332079

IUPAC(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide
SMILESCCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)ccc21
InChIInChI=1S/C29H22ClFN2O/c1-2-33-27-6-4-3-5-24(27)26-18-23(15-16-28(26)33)32-29(34)25(20-9-13-22(31)14-10-20)17-19-7-11-21(30)12-8-19/h3-18H,2H2,1H3,(H,32,34)/b25-17+
InChIKeyBHRNNDGTHAZWCH-KOEQRZSOSA-N
MW468.96 g/mol
LogP7.79
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide (PubChem CID 2332079) has the molecular formula C29H22ClFN2O and a molecular weight of 468.96 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide
PubChem CID2332079
Molecular FormulaC29H22ClFN2O
Molecular Weight468.96 g/mol
Exact Mass468.14
IUPAC Name(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide
SMILESCCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)ccc21
InChIInChI=1S/C29H22ClFN2O/c1-2-33-27-6-4-3-5-24(27)26-18-23(15-16-28(26)33)32-29(34)25(20-9-13-22(31)14-10-20)17-19-7-11-21(30)12-8-19/h3-18H,2H2,1H3,(H,32,34)/b25-17+
InChIKeyBHRNNDGTHAZWCH-KOEQRZSOSA-N
XLogP7.79
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(9-ethylcarbazol-3-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 17164828
4-chloro-N-[(9-ethylcarbazol-3-yl)methylideneamino]benzamide
CID 4508320
3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)propanamide
CID 100589996
N-(9-ethylcarbazol-3-yl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 46920240
N-(9-ethylcarbazol-3-yl)-2-fluorobenzamide
CID 3128405
N-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]-3,4-difluorobenzamide
CID 60550642
N-(9-ethylcarbazol-3-yl)-2-sulfanylacetamide
CID 54424608
N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenoxy)butanamide
CID 17166239
(E)-N-(4-chlorophenyl)-3-(4-fluorophenyl)-2-thiophen-3-ylprop-2-enamide
CID 2338665
ethyl 4-[(9-ethylcarbazol-3-yl)carbamoylamino]benzoate
CID 17179913
(2Z)-2-(dimethylamino)-N-(9-ethylcarbazol-3-yl)penta-2,4-dienamide
CID 142188591
N-[(9-ethylcarbazol-3-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 1010292

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide (CID 2332079) is (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide is CCn1c2ccccc2c2cc(NC(=O)/C(=C/c3ccc(Cl)cc3)c3ccc(F)cc3)ccc21.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide?
The InChIKey is BHRNNDGTHAZWCH-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H22ClFN2O/c1-2-33-27-6-4-3-5-24(27)26-18-23(15-16-28(26)33)32-29(34)25(20-9-13-22(31)14-10-20)17-19-7-11-21(30)12-8-19/h3-18H,2H2,1H3,(H,32,34)/b25-17+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide has a molecular weight of 468.96 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)-2-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 2332079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).