5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde

C46H60N4O4 — CID 142063227

IUPAC5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde
SMILESC/C=C(C)\C=C/CC.C/C=C(\C)c1ccc(=O)[nH]c1.COC.O=CC[C@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.[H]/N=C(\N)c1ccc(C)cc1
InChIInChI=1S/C19H19NO2.C9H11NO.C8H10N2.C8H14.C2H6O/c21-14-12-18-7-4-13-20(18)19(22)17-10-8-16(9-11-17)15-5-2-1-3-6-15;1-3-7(2)8-4-5-9(11)10-6-8;1-6-2-4-7(5-3-6)8(9)10;1-4-6-7-8(3)5-2;1-3-2/h1-3,5-6,8-11,14,18H,4,7,12-13H2;3-6H,1-2H3,(H,10,11);2-5H,1H3,(H3,9,10);5-7H,4H2,1-3H3;1-2H3/b;7-3+;;7-6-,8-5-;/t18-;;;;/m1..../s1
InChIKeyKUISENIXJDMSSD-IIGYGFCRSA-N
MW733.01 g/mol
LogP9.81
Rot. Bonds8

About 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde

5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde (PubChem CID 142063227) has the molecular formula C46H60N4O4 and a molecular weight of 733.01 g/mol. Its IUPAC name is 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde
PubChem CID142063227
Molecular FormulaC46H60N4O4
Molecular Weight733.01 g/mol
Exact Mass732.46
IUPAC Name5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde
SMILESC/C=C(C)\C=C/CC.C/C=C(\C)c1ccc(=O)[nH]c1.COC.O=CC[C@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.[H]/N=C(\N)c1ccc(C)cc1
InChIInChI=1S/C19H19NO2.C9H11NO.C8H10N2.C8H14.C2H6O/c21-14-12-18-7-4-13-20(18)19(22)17-10-8-16(9-11-17)15-5-2-1-3-6-15;1-3-7(2)8-4-5-9(11)10-6-8;1-6-2-4-7(5-3-6)8(9)10;1-4-6-7-8(3)5-2;1-3-2/h1-3,5-6,8-11,14,18H,4,7,12-13H2;3-6H,1-2H3,(H,10,11);2-5H,1H3,(H3,9,10);5-7H,4H2,1-3H3;1-2H3/b;7-3+;;7-6-,8-5-;/t18-;;;;/m1..../s1
InChIKeyKUISENIXJDMSSD-IIGYGFCRSA-N
XLogP9.81
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.01
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde?
The IUPAC name of 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde (CID 142063227) is 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde.
What is the SMILES notation for 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde?
The canonical SMILES for 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde is C/C=C(C)\C=C/CC.C/C=C(\C)c1ccc(=O)[nH]c1.COC.O=CC[C@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1.[H]/N=C(\N)c1ccc(C)cc1.
What is the InChIKey of 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde?
The InChIKey is KUISENIXJDMSSD-IIGYGFCRSA-N. The full InChI is InChI=1S/C19H19NO2.C9H11NO.C8H10N2.C8H14.C2H6O/c21-14-12-18-7-4-13-20(18)19(22)17-10-8-16(9-11-17)15-5-2-1-3-6-15;1-3-7(2)8-4-5-9(11)10-6-8;1-6-2-4-7(5-3-6)8(9)10;1-4-6-7-8(3)5-2;1-3-2/h1-3,5-6,8-11,14,18H,4,7,12-13H2;3-6H,1-2H3,(H,10,11);2-5H,1H3,(H3,9,10);5-7H,4H2,1-3H3;1-2H3/b;7-3+;;7-6-,8-5-;/t18-;;;;/m1..../s1.
What are the key properties of 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde?
5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde has a molecular weight of 733.01 g/mol, XLogP of 9.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-en-2-yl]-1H-pyridin-2-one;methoxymethane;4-methylbenzenecarboximidamide;(2Z,4Z)-3-methylhepta-2,4-diene;2-[(2R)-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetaldehyde is sourced from PubChem (CID 142063227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).