6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate

C35H46O5 — CID 142377297

IUPAC6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC1C=CC(c2ccc(-c3ccc(OCCCCCCOC)cc3)c(C)c2)=CC1
InChIInChI=1S/C35H46O5/c1-4-35(36)40-26-12-8-7-11-25-38-32-18-13-29(14-19-32)31-17-22-34(28(2)27-31)30-15-20-33(21-16-30)39-24-10-6-5-9-23-37-3/h4,13-18,20-22,27,32H,1,5-12,19,23-26H2,2-3H3
InChIKeyTWPLBRBXQWTLOS-UHFFFAOYSA-N
MW546.75 g/mol
LogP8.27
Rot. Bonds19

About 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate

6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate (PubChem CID 142377297) has the molecular formula C35H46O5 and a molecular weight of 546.75 g/mol. Its IUPAC name is 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate
PubChem CID142377297
Molecular FormulaC35H46O5
Molecular Weight546.75 g/mol
Exact Mass546.33
IUPAC Name6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC1C=CC(c2ccc(-c3ccc(OCCCCCCOC)cc3)c(C)c2)=CC1
InChIInChI=1S/C35H46O5/c1-4-35(36)40-26-12-8-7-11-25-38-32-18-13-29(14-19-32)31-17-22-34(28(2)27-31)30-15-20-33(21-16-30)39-24-10-6-5-9-23-37-3/h4,13-18,20-22,27,32H,1,5-12,19,23-26H2,2-3H3
InChIKeyTWPLBRBXQWTLOS-UHFFFAOYSA-N
XLogP8.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[4-[3-methyl-4-(4-methylphenyl)phenyl]cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 144623901
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carbonyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 167268752
methyl 4-(4-prop-2-enoyloxybutoxy)cyclohexa-1,5-diene-1-carboxylate
CID 167215946
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
2-[4-[2-carboxylato-5-(6-prop-2-enoyloxyhexoxy)phenyl]-3-methylphenyl]-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154048758
4-O-[3-formyl-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 159432592
4-[4-[2,5-dimethyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]phenyl]phenoxy]carbonyloxybutyl prop-2-enoate
CID 135130105
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate (CID 142377297) is 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOC1C=CC(c2ccc(-c3ccc(OCCCCCCOC)cc3)c(C)c2)=CC1.
What is the InChIKey of 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate?
The InChIKey is TWPLBRBXQWTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46O5/c1-4-35(36)40-26-12-8-7-11-25-38-32-18-13-29(14-19-32)31-17-22-34(28(2)27-31)30-15-20-33(21-16-30)39-24-10-6-5-9-23-37-3/h4,13-18,20-22,27,32H,1,5-12,19,23-26H2,2-3H3.
What are the key properties of 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate?
6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate has a molecular weight of 546.75 g/mol, XLogP of 8.27, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-(6-methoxyhexoxy)phenyl]-3-methylphenyl]cyclohexa-2,4-dien-1-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 142377297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).