(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

C23H15Cl2FN2O3 — CID 6059021

IUPAC(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C23H15Cl2FN2O3/c1-30-22-14(10-15(24)11-18(22)25)4-9-21(29)27-17-7-8-20-19(12-17)28-23(31-20)13-2-5-16(26)6-3-13/h2-12H,1H3,(H,27,29)/b9-4+
InChIKeyIGEKUBRIUTWBCH-RUDMXATFSA-N
MW457.29 g/mol
LogP6.60
Rot. Bonds5

About (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (PubChem CID 6059021) has the molecular formula C23H15Cl2FN2O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
PubChem CID6059021
Molecular FormulaC23H15Cl2FN2O3
Molecular Weight457.29 g/mol
Exact Mass456.04
IUPAC Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C23H15Cl2FN2O3/c1-30-22-14(10-15(24)11-18(22)25)4-9-21(29)27-17-7-8-20-19(12-17)28-23(31-20)13-2-5-16(26)6-3-13/h2-12H,1H3,(H,27,29)/b9-4+
InChIKeyIGEKUBRIUTWBCH-RUDMXATFSA-N
XLogP6.60
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.29
LogP ≤ 56.60
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)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 2067132
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3673753
N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 5137112
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3959456
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 4655937
(E)-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enamide
CID 17128518
3,5-dichloro-2-methoxy-N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17117163
3,5-dichloro-2-methoxy-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 4258037
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 3877808
3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3312765
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3601159
(E)-3-(5-bromo-2-methoxyphenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 17117114

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide (CID 6059021) is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
The InChIKey is IGEKUBRIUTWBCH-RUDMXATFSA-N. The full InChI is InChI=1S/C23H15Cl2FN2O3/c1-30-22-14(10-15(24)11-18(22)25)4-9-21(29)27-17-7-8-20-19(12-17)28-23(31-20)13-2-5-16(26)6-3-13/h2-12H,1H3,(H,27,29)/b9-4+.
What are the key properties of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide?
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide has a molecular weight of 457.29 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide is sourced from PubChem (CID 6059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).