(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide

C22H27ClN2O2 — CID 10150578

IUPAC(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)Nc2ccc(Cl)cn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27ClN2O2/c1-21(2,3)16-11-14(12-17(20(16)27)22(4,5)6)7-10-19(26)25-18-9-8-15(23)13-24-18/h7-13,27H,1-6H3,(H,24,25,26)/b10-7+
InChIKeyXDPQZGFBSWBSNQ-JXMROGBWSA-N
MW386.92 g/mol
LogP5.69
Rot. Bonds3

About (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide

(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide (PubChem CID 10150578) has the molecular formula C22H27ClN2O2 and a molecular weight of 386.92 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
PubChem CID10150578
Molecular FormulaC22H27ClN2O2
Molecular Weight386.92 g/mol
Exact Mass386.18
IUPAC Name(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
SMILESCC(C)(C)c1cc(/C=C/C(=O)Nc2ccc(Cl)cn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H27ClN2O2/c1-21(2,3)16-11-14(12-17(20(16)27)22(4,5)6)7-10-19(26)25-18-9-8-15(23)13-24-18/h7-13,27H,1-6H3,(H,24,25,26)/b10-7+
InChIKeyXDPQZGFBSWBSNQ-JXMROGBWSA-N
XLogP5.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-chloro-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807662
(E)-N-(5-chloro-2-pyridinyl)-3-(furan-2-yl)prop-2-enamide
CID 6026462
(E)-3-(4-chloro-3-nitrophenyl)-N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 21213207
N-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 800746
(E)-N-(5-chloro-2-pyridinyl)-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 33327740
3-(3-chlorophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 4548014
(E)-N-(5-chloro-2-pyridinyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 33327682
N-(5-chloro-2-pyridinyl)prop-2-enamide
CID 43616360
N-(5-chloro-2-pyridinyl)-2-oxoacetamide;methoxyethane
CID 153335046
(E)-3-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55028215
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)prop-2-enamide
CID 139822484
N-(5-chloro-2-pyridinyl)-2-[3-(5-fluoro-3-pyridinyl)prop-2-enoylamino]benzamide
CID 91942882

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide (CID 10150578) is (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide is CC(C)(C)c1cc(/C=C/C(=O)Nc2ccc(Cl)cn2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
The InChIKey is XDPQZGFBSWBSNQ-JXMROGBWSA-N. The full InChI is InChI=1S/C22H27ClN2O2/c1-21(2,3)16-11-14(12-17(20(16)27)22(4,5)6)7-10-19(26)25-18-9-8-15(23)13-24-18/h7-13,27H,1-6H3,(H,24,25,26)/b10-7+.
What are the key properties of (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide?
(E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide has a molecular weight of 386.92 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-pyridinyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 10150578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).