[4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone

C29H30O6 — CID 68507685

IUPAC[4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone
SMILESCCC=COc1ccc(C(=O)C2(O)C=CC(O)(C(=O)c3ccc(OC=CCC)cc3)C(C)=C2)cc1
InChIInChI=1S/C29H30O6/c1-4-6-18-34-24-12-8-22(9-13-24)26(30)28(32)16-17-29(33,21(3)20-28)27(31)23-10-14-25(15-11-23)35-19-7-5-2/h6-20,32-33H,4-5H2,1-3H3
InChIKeyHCPXVVUHMUNMAL-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.34
Rot. Bonds10

About [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone

[4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone (PubChem CID 68507685) has the molecular formula C29H30O6 and a molecular weight of 474.55 g/mol. Its IUPAC name is [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone
PubChem CID68507685
Molecular FormulaC29H30O6
Molecular Weight474.55 g/mol
Exact Mass474.20
IUPAC Name[4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone
SMILESCCC=COc1ccc(C(=O)C2(O)C=CC(O)(C(=O)c3ccc(OC=CCC)cc3)C(C)=C2)cc1
InChIInChI=1S/C29H30O6/c1-4-6-18-34-24-12-8-22(9-13-24)26(30)28(32)16-17-29(33,21(3)20-28)27(31)23-10-14-25(15-11-23)35-19-7-5-2/h6-20,32-33H,4-5H2,1-3H3
InChIKeyHCPXVVUHMUNMAL-UHFFFAOYSA-N
XLogP5.34
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-but-1-enoxy-4-(1,2,2-triphenylethenyl)benzene
CID 175227501
3-[(4-but-1-enoxybenzoyl)amino]propyl-trimethylazanium
CID 159909481
4-pent-1-enoxybenzoyl chloride
CID 139792232
[(Z)-but-1-enoxy]benzene;ethane
CID 143220778
4-(4-pent-1-enoxyphenyl)benzoic acid
CID 57036300
[1,4-dihydroxy-4-(4-pent-4-enoxybenzoyl)cyclohexa-2,5-dien-1-yl]-(4-pent-4-enoxyphenyl)methanone
CID 68509388
(Z,2E)-2-ethylidene-1-[4-(4-methoxyphenoxy)phenyl]hex-3-en-1-one
CID 170154328
(4-methoxyphenyl) 3-[(E)-but-1-enyl]-4-hydroxybenzoate
CID 71774251
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenoxy)prop-2-en-1-one
CID 27014118
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
1-[(Z)-8-bromooct-1-enoxy]-4-methoxybenzene
CID 58460828
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969

Frequently Asked Questions

What is the IUPAC name of [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone?
The IUPAC name of [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone (CID 68507685) is [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone.
What is the SMILES notation for [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone?
The canonical SMILES for [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone is CCC=COc1ccc(C(=O)C2(O)C=CC(O)(C(=O)c3ccc(OC=CCC)cc3)C(C)=C2)cc1.
What is the InChIKey of [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone?
The InChIKey is HCPXVVUHMUNMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6/c1-4-6-18-34-24-12-8-22(9-13-24)26(30)28(32)16-17-29(33,21(3)20-28)27(31)23-10-14-25(15-11-23)35-19-7-5-2/h6-20,32-33H,4-5H2,1-3H3.
What are the key properties of [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone?
[4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone has a molecular weight of 474.55 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-but-1-enoxybenzoyl)-1,4-dihydroxy-3-methylcyclohexa-2,5-dien-1-yl]-(4-but-1-enoxyphenyl)methanone is sourced from PubChem (CID 68507685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).