(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one

C21H20O2 — CID 145204650

IUPAC(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one
SMILESC#CC(C(=O)/C(=C(/C=C)OC)c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C21H20O2/c1-4-18(16-12-8-6-9-13-16)21(22)20(19(5-2)23-3)17-14-10-7-11-15-17/h1,5-12,14-16,18H,2,13H2,3H3/b20-19-
InChIKeyIXZPHJXABYZNSN-VXPUYCOJSA-N
MW304.39 g/mol
LogP4.18
Rot. Bonds6

About (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one

(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one (PubChem CID 145204650) has the molecular formula C21H20O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one.

Molecular Properties

Compound Name(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one
PubChem CID145204650
Molecular FormulaC21H20O2
Molecular Weight304.39 g/mol
Exact Mass304.15
IUPAC Name(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one
SMILESC#CC(C(=O)/C(=C(/C=C)OC)c1ccccc1)C1C=CC=CC1
InChIInChI=1S/C21H20O2/c1-4-18(16-12-8-6-9-13-16)21(22)20(19(5-2)23-3)17-14-10-7-11-15-17/h1,5-12,14-16,18H,2,13H2,3H3/b20-19-
InChIKeyIXZPHJXABYZNSN-VXPUYCOJSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-cyclohexa-2,4-dien-1-yl-2-methoxybutyl)benzene
CID 123292616
methyl 2-[cyclohexa-2,4-dien-1-yl(diphenyl)-λ5-phosphanylidene]acetate
CID 145289431
methyl prop-2-enoate;prop-1-en-2-ylbenzene
CID 18185793
acetic acid;3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 175178095
2-cyclohexa-2,4-dien-1-yl-2-phenylacetonitrile
CID 67965946
3-cyclohexa-2,4-dien-1-yl-2-methyl-1-phenylbut-2-en-1-one
CID 151227666
[cyclohexa-2,4-dien-1-yl(iodo)methyl]benzene
CID 89349773
2,3-diamino-3-cyclohexa-2,4-dien-1-yl-1-phenylprop-2-en-1-one
CID 154433755
methyl 2-ethenylbenzoate;prop-2-enoic acid
CID 175189023
1-phenylethanone;prop-2-enoic acid
CID 67861534
chloro benzoate;prop-2-enoic acid
CID 174644875
dimethyl 2-[(1R,3Z,5Z,7R)-7-(1,3-dimethoxy-1,3-dioxopropan-2-yl)cycloocta-3,5-dien-1-yl]propanedioate
CID 11079111

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one?
The IUPAC name of (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one (CID 145204650) is (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one.
What is the SMILES notation for (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one?
The canonical SMILES for (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one is C#CC(C(=O)/C(=C(/C=C)OC)c1ccccc1)C1C=CC=CC1.
What is the InChIKey of (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one?
The InChIKey is IXZPHJXABYZNSN-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H20O2/c1-4-18(16-12-8-6-9-13-16)21(22)20(19(5-2)23-3)17-14-10-7-11-15-17/h1,5-12,14-16,18H,2,13H2,3H3/b20-19-.
What are the key properties of (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one?
(5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one has a molecular weight of 304.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexa-2,4-dien-1-yl-6-methoxy-5-phenylocta-5,7-dien-1-yn-4-one is sourced from PubChem (CID 145204650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).