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

C26H22Cl2N2O3 — CID 2067132

IUPAC(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1
InChIInChI=1S/C26H22Cl2N2O3/c1-15(2)16-7-9-23-22(13-16)30-26(33-23)18-5-4-6-20(12-18)29-24(31)10-8-17-11-19(27)14-21(28)25(17)32-3/h4-15H,1-3H3,(H,29,31)/b10-8+
InChIKeyRPWVTKMZEWYSLM-CSKARUKUSA-N
MW481.38 g/mol
LogP7.59
Rot. Bonds6

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

(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (PubChem CID 2067132) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
PubChem CID2067132
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
SMILESCOc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1
InChIInChI=1S/C26H22Cl2N2O3/c1-15(2)16-7-9-23-22(13-16)30-26(33-23)18-5-4-6-20(12-18)29-24(31)10-8-17-11-19(27)14-21(28)25(17)32-3/h4-15H,1-3H3,(H,29,31)/b10-8+
InChIKeyRPWVTKMZEWYSLM-CSKARUKUSA-N
XLogP7.59
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 57.59
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

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
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116927
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6059021
(E)-N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 27235888
3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3312765
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 5032761
N-[5-(1,3-benzoxazol-2-yl)-2-chlorophenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3959456
2,4-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 2269192
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]prop-2-enamide
CID 27235881
(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 6123799
(E)-3-(5-bromo-2-methoxyphenyl)-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17318633

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide (CID 2067132) is (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1.
What is the InChIKey of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
The InChIKey is RPWVTKMZEWYSLM-CSKARUKUSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-15(2)16-7-9-23-22(13-16)30-26(33-23)18-5-4-6-20(12-18)29-24(31)10-8-17-11-19(27)14-21(28)25(17)32-3/h4-15H,1-3H3,(H,29,31)/b10-8+.
What are the key properties of (E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide?
(E)-3-(3,5-dichloro-2-methoxyphenyl)-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 481.38 g/mol, XLogP of 7.59, 6 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-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 2067132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).