1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide

C37H51ClN2O5 — CID 145487486

IUPAC1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide
SMILESC=C/C=C(\C/C=C\C)C(Oc1cc(C)ccc1C)C(=O)NO.CC.CC(C(=O)NO)c1ccccc1.CC1=CCCC(Cl)=C1C
InChIInChI=1S/C18H23NO3.C9H11NO2.C8H11Cl.C2H6/c1-5-7-9-15(8-6-2)17(18(20)19-21)22-16-12-13(3)10-11-14(16)4;1-7(9(11)10-12)8-5-3-2-4-6-8;1-6-4-3-5-8(9)7(6)2;1-2/h5-8,10-12,17,21H,2,9H2,1,3-4H3,(H,19,20);2-7,12H,1H3,(H,10,11);4H,3,5H2,1-2H3;1-2H3/b7-5-,15-8+;;;
InChIKeyGOKGDQXLFACLIQ-NSICPDOMSA-N
MW639.28 g/mol
LogP9.20
Rot. Bonds9

About 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide

1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide (PubChem CID 145487486) has the molecular formula C37H51ClN2O5 and a molecular weight of 639.28 g/mol. Its IUPAC name is 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide.

Molecular Properties

Compound Name1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide
PubChem CID145487486
Molecular FormulaC37H51ClN2O5
Molecular Weight639.28 g/mol
Exact Mass638.35
IUPAC Name1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide
SMILESC=C/C=C(\C/C=C\C)C(Oc1cc(C)ccc1C)C(=O)NO.CC.CC(C(=O)NO)c1ccccc1.CC1=CCCC(Cl)=C1C
InChIInChI=1S/C18H23NO3.C9H11NO2.C8H11Cl.C2H6/c1-5-7-9-15(8-6-2)17(18(20)19-21)22-16-12-13(3)10-11-14(16)4;1-7(9(11)10-12)8-5-3-2-4-6-8;1-6-4-3-5-8(9)7(6)2;1-2/h5-8,10-12,17,21H,2,9H2,1,3-4H3,(H,19,20);2-7,12H,1H3,(H,10,11);4H,3,5H2,1-2H3;1-2H3/b7-5-,15-8+;;;
InChIKeyGOKGDQXLFACLIQ-NSICPDOMSA-N
XLogP9.20
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.28
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide?
The IUPAC name of 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide (CID 145487486) is 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide.
What is the SMILES notation for 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide?
The canonical SMILES for 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide is C=C/C=C(\C/C=C\C)C(Oc1cc(C)ccc1C)C(=O)NO.CC.CC(C(=O)NO)c1ccccc1.CC1=CCCC(Cl)=C1C.
What is the InChIKey of 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide?
The InChIKey is GOKGDQXLFACLIQ-NSICPDOMSA-N. The full InChI is InChI=1S/C18H23NO3.C9H11NO2.C8H11Cl.C2H6/c1-5-7-9-15(8-6-2)17(18(20)19-21)22-16-12-13(3)10-11-14(16)4;1-7(9(11)10-12)8-5-3-2-4-6-8;1-6-4-3-5-8(9)7(6)2;1-2/h5-8,10-12,17,21H,2,9H2,1,3-4H3,(H,19,20);2-7,12H,1H3,(H,10,11);4H,3,5H2,1-2H3;1-2H3/b7-5-,15-8+;;;.
What are the key properties of 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide?
1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide has a molecular weight of 639.28 g/mol, XLogP of 9.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,3-dimethylcyclohexa-1,3-diene;(Z,3E)-2-(2,5-dimethylphenoxy)-N-hydroxy-3-prop-2-enylidenehept-5-enamide;ethane;N-hydroxy-2-phenylpropanamide is sourced from PubChem (CID 145487486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).