(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one

C29H41ClN4O2 — CID 143046863

IUPAC(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one
SMILESC=C(Cl)/C=C(\C=C/Cc1nnc(C2(C3=CCCC=C3)CC2)n1C)C(=O)N(CCC)CCC.CC(C)=O
InChIInChI=1S/C26H35ClN4O.C3H6O/c1-5-17-31(18-6-2)24(32)21(19-20(3)27)11-10-14-23-28-29-25(30(23)4)26(15-16-26)22-12-8-7-9-13-22;1-3(2)4/h8,10-13,19H,3,5-7,9,14-18H2,1-2,4H3;1-2H3/b11-10-,21-19+;
InChIKeyMJRWLFJUNNAEDP-YZLDOBICSA-N
MW513.13 g/mol
LogP6.14
Rot. Bonds11

About (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one

(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one (PubChem CID 143046863) has the molecular formula C29H41ClN4O2 and a molecular weight of 513.13 g/mol. Its IUPAC name is (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one.

Molecular Properties

Compound Name(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one
PubChem CID143046863
Molecular FormulaC29H41ClN4O2
Molecular Weight513.13 g/mol
Exact Mass512.29
IUPAC Name(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one
SMILESC=C(Cl)/C=C(\C=C/Cc1nnc(C2(C3=CCCC=C3)CC2)n1C)C(=O)N(CCC)CCC.CC(C)=O
InChIInChI=1S/C26H35ClN4O.C3H6O/c1-5-17-31(18-6-2)24(32)21(19-20(3)27)11-10-14-23-28-29-25(30(23)4)26(15-16-26)22-12-8-7-9-13-22;1-3(2)4/h8,10-13,19H,3,5-7,9,14-18H2,1-2,4H3;1-2H3/b11-10-,21-19+;
InChIKeyMJRWLFJUNNAEDP-YZLDOBICSA-N
XLogP6.14
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.13
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one with MolForge

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Related Compounds

3-[1-[(Z,2Z)-2-ethylidenehex-3-enyl]cyclopropyl]-4,5-dimethyl-1,2,4-triazole;1-(4-methylpiperidin-1-yl)ethanone
CID 143046829
(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide
CID 143046864

Frequently Asked Questions

What is the IUPAC name of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one?
The IUPAC name of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one (CID 143046863) is (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one.
What is the SMILES notation for (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one?
The canonical SMILES for (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one is C=C(Cl)/C=C(\C=C/Cc1nnc(C2(C3=CCCC=C3)CC2)n1C)C(=O)N(CCC)CCC.CC(C)=O.
What is the InChIKey of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one?
The InChIKey is MJRWLFJUNNAEDP-YZLDOBICSA-N. The full InChI is InChI=1S/C26H35ClN4O.C3H6O/c1-5-17-31(18-6-2)24(32)21(19-20(3)27)11-10-14-23-28-29-25(30(23)4)26(15-16-26)22-12-8-7-9-13-22;1-3(2)4/h8,10-13,19H,3,5-7,9,14-18H2,1-2,4H3;1-2H3/b11-10-,21-19+;.
What are the key properties of (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one?
(2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one has a molecular weight of 513.13 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-chloro-2-[(Z)-3-[5-(1-cyclohexa-1,5-dien-1-ylcyclopropyl)-4-methyl-1,2,4-triazol-3-yl]prop-1-enyl]-N,N-dipropylpenta-2,4-dienamide;propan-2-one is sourced from PubChem (CID 143046863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).