[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate

C29H31NO4 — CID 145261115

IUPAC[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)/C(=C/C#Cc1ccccc1C(C)=O)c1ccccc1C
InChIInChI=1S/C29H31NO4/c1-5-6-7-8-20-28(30-34-23(4)32)29(33)27(25-17-11-9-14-21(25)2)19-13-16-24-15-10-12-18-26(24)22(3)31/h9-12,14-15,17-19H,5-8,20H2,1-4H3/b27-19+,30-28+
InChIKeyKZUZOGSLQXYDBX-KDEARYMESA-N
MW457.57 g/mol
LogP6.09
Rot. Bonds10

About [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate

[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate (PubChem CID 145261115) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate
PubChem CID145261115
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)/C(=C/C#Cc1ccccc1C(C)=O)c1ccccc1C
InChIInChI=1S/C29H31NO4/c1-5-6-7-8-20-28(30-34-23(4)32)29(33)27(25-17-11-9-14-21(25)2)19-13-16-24-15-10-12-18-26(24)22(3)31/h9-12,14-15,17-19H,5-8,20H2,1-4H3/b27-19+,30-28+
InChIKeyKZUZOGSLQXYDBX-KDEARYMESA-N
XLogP6.09
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(2Z,4E)-2-methyl-5-(2-methylphenyl)-6-oxo-1-phenyltrideca-2,4-dien-7-ylidene]amino] propanoate
CID 126609756
[(E)-[1-[1-(2-acetylphenyl)indol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 129223384
[2-acetyloxyimino-3-(2-methylphenyl)-3-oxopropyl]-dimethylsulfanium
CID 151874310
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
[(Z)-1-(2-methylphenyl)ethylideneamino] acetate
CID 118122967
1-(2-methylphenyl)dodecane-1,2-dione
CID 4661081
[(E)-[1-(9H-fluoren-2-yl)-1-oxooctan-2-ylidene]amino] acetate
CID 164786879
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
tridecyl 2-methylbenzoate
CID 530568
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
[(E)-[1-oxo-1-(5-thiophen-2-ylthiophen-2-yl)octan-2-ylidene]amino] acetate
CID 155429567

Frequently Asked Questions

What is the IUPAC name of [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate?
The IUPAC name of [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate (CID 145261115) is [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate?
The canonical SMILES for [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)/C(=C/C#Cc1ccccc1C(C)=O)c1ccccc1C.
What is the InChIKey of [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate?
The InChIKey is KZUZOGSLQXYDBX-KDEARYMESA-N. The full InChI is InChI=1S/C29H31NO4/c1-5-6-7-8-20-28(30-34-23(4)32)29(33)27(25-17-11-9-14-21(25)2)19-13-16-24-15-10-12-18-26(24)22(3)31/h9-12,14-15,17-19H,5-8,20H2,1-4H3/b27-19+,30-28+.
What are the key properties of [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate?
[(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate has a molecular weight of 457.57 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-1-(2-acetylphenyl)-4-(2-methylphenyl)-5-oxododec-3-en-1-yn-6-ylidene]amino] acetate is sourced from PubChem (CID 145261115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).