ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate

C34H42O4 — CID 70960934

IUPACethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(/C=C(/C)C(CC)CC)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H42O4/c1-8-26(9-2)24(4)21-25-11-13-27(14-12-25)28-15-20-31(37-23-33(35)36-10-3)32(22-28)38-30-18-16-29(17-19-30)34(5,6)7/h11-22,26H,8-10,23H2,1-7H3/b24-21-
InChIKeyBOBGRQQRCPVRNR-FLFQWRMESA-N
MW514.71 g/mol
LogP9.22
Rot. Bonds11

About ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate

ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate (PubChem CID 70960934) has the molecular formula C34H42O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
PubChem CID70960934
Molecular FormulaC34H42O4
Molecular Weight514.71 g/mol
Exact Mass514.31
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(-c2ccc(/C=C(/C)C(CC)CC)cc2)cc1Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H42O4/c1-8-26(9-2)24(4)21-25-11-13-27(14-12-25)28-15-20-31(37-23-33(35)36-10-3)32(22-28)38-30-18-16-29(17-19-30)34(5,6)7/h11-22,26H,8-10,23H2,1-7H3/b24-21-
InChIKeyBOBGRQQRCPVRNR-FLFQWRMESA-N
XLogP9.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
CID 58007753
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
ethyl 2-[2-(3-tert-butylphenoxy)-4-[3-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008162
ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58007711
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
CID 143874927
ethyl 2-[2-[(4-tert-butylphenyl)methoxy]-6-hydroxy-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008144
ethyl 2-[4-tert-butyl-2-[[5-tert-butyl-3-[[5-tert-butyl-3-[[5-tert-butyl-2-(2-ethoxy-2-oxoethoxy)-3-ethylphenyl]methyl]-2-(2-ethoxy-2-oxoethoxy)phenyl]methyl]-2-(2-ethoxy-2-oxoethoxy)phenyl]methyl]phenoxy]acetate
CID 88557090
ethyl 2-[4-[4-(4-hydroxy-3-methylphenyl)heptan-4-yl]-2-methylphenoxy]acetate
CID 155549053
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate (CID 70960934) is ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate is CCOC(=O)COc1ccc(-c2ccc(/C=C(/C)C(CC)CC)cc2)cc1Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate?
The InChIKey is BOBGRQQRCPVRNR-FLFQWRMESA-N. The full InChI is InChI=1S/C34H42O4/c1-8-26(9-2)24(4)21-25-11-13-27(14-12-25)28-15-20-31(37-23-33(35)36-10-3)32(22-28)38-30-18-16-29(17-19-30)34(5,6)7/h11-22,26H,8-10,23H2,1-7H3/b24-21-.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate?
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate has a molecular weight of 514.71 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate is sourced from PubChem (CID 70960934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).