ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate

C33H34O5 — CID 141165573

IUPACethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Oc2ccccc2C2(C)C=CC(C)=CC2)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C33H34O5/c1-5-36-31(34)26-15-11-24(12-16-26)30(25-13-17-27(18-14-25)32(35)37-6-2)38-29-10-8-7-9-28(29)33(4)21-19-23(3)20-22-33/h7-21,30H,5-6,22H2,1-4H3
InChIKeyJYOHVWUGNDQEJA-UHFFFAOYSA-N
MW510.63 g/mol
LogP7.37
Rot. Bonds9

About ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate

ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate (PubChem CID 141165573) has the molecular formula C33H34O5 and a molecular weight of 510.63 g/mol. Its IUPAC name is ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate
PubChem CID141165573
Molecular FormulaC33H34O5
Molecular Weight510.63 g/mol
Exact Mass510.24
IUPAC Nameethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate
SMILESCCOC(=O)c1ccc(C(Oc2ccccc2C2(C)C=CC(C)=CC2)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C33H34O5/c1-5-36-31(34)26-15-11-24(12-16-26)30(25-13-17-27(18-14-25)32(35)37-6-2)38-29-10-8-7-9-28(29)33(4)21-19-23(3)20-22-33/h7-21,30H,5-6,22H2,1-4H3
InChIKeyJYOHVWUGNDQEJA-UHFFFAOYSA-N
XLogP7.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(2,2-difluoroacetyl)benzoate
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CID 174703430
CID 158970570
CID 158970570
ethyl 4-[(R)-amino-(3,3-dimethylcyclobutyl)methyl]benzoate
CID 129391252
ethyl 4-[7-(4-ethoxycarbonylphenyl)-7-bicyclo[2.2.1]heptanyl]benzoate
CID 57413259
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255
ethyl 4-[(1S)-1-amino-2,2-dimethylpropyl]benzoate
CID 58417508
ethyl 4-(1-bromopropyl)benzoate
CID 145000592
ethyl 4-[2-(5-ethylsulfanyl-8,8-dimethyl-7H-naphthalen-2-yl)ethynyl]benzoate
CID 19962321
4-O-(2-chlorophenyl) 1-O-ethyl benzene-1,4-dicarboxylate
CID 22994694
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate?
The IUPAC name of ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate (CID 141165573) is ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate is CCOC(=O)c1ccc(C(Oc2ccccc2C2(C)C=CC(C)=CC2)c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate?
The InChIKey is JYOHVWUGNDQEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O5/c1-5-36-31(34)26-15-11-24(12-16-26)30(25-13-17-27(18-14-25)32(35)37-6-2)38-29-10-8-7-9-28(29)33(4)21-19-23(3)20-22-33/h7-21,30H,5-6,22H2,1-4H3.
What are the key properties of ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate?
ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate has a molecular weight of 510.63 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)phenoxy]-(4-ethoxycarbonylphenyl)methyl]benzoate is sourced from PubChem (CID 141165573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).