(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C23H19Cl2N3O2 — CID 24532888

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3O2/c1-28-11-10-26-23(28)22(16-3-5-18(24)6-4-16)27-21(29)9-2-15-12-17-13-19(25)7-8-20(17)30-14-15/h2-13,22H,14H2,1H3,(H,27,29)/b9-2+
InChIKeyVQSITXJDDVAVSF-XNWCZRBMSA-N
MW440.33 g/mol
LogP4.96
Rot. Bonds5

About (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 24532888) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID24532888
Molecular FormulaC23H19Cl2N3O2
Molecular Weight440.33 g/mol
Exact Mass439.09
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccc(Cl)cc1
InChIInChI=1S/C23H19Cl2N3O2/c1-28-11-10-26-23(28)22(16-3-5-18(24)6-4-16)27-21(29)9-2-15-12-17-13-19(25)7-8-20(17)30-14-15/h2-13,22H,14H2,1H3,(H,27,29)/b9-2+
InChIKeyVQSITXJDDVAVSF-XNWCZRBMSA-N
XLogP4.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(furan-2-yl)prop-2-enamide
CID 46629130
(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 43016440
(E)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455
(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24625709
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17445442
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 25338126
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 24532888) is (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1C(NC(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is VQSITXJDDVAVSF-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-28-11-10-26-23(28)22(16-3-5-18(24)6-4-16)27-21(29)9-2-15-12-17-13-19(25)7-8-20(17)30-14-15/h2-13,22H,14H2,1H3,(H,27,29)/b9-2+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 440.33 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 24532888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).