1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid

C38H52N2O4 — CID 171563053

IUPAC1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
SMILESCCc1ccc(C(C)(C)C)cc1.[H]/N=C(/CCCc1cccc(-c2ccc(OCCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CC
InChIInChI=1S/C26H34N2O4.C12H18/c1-4-15-32-23-14-13-21(17-22(23)18-26(30)31)20-11-7-9-19(16-20)10-8-12-24(27)28(6-3)25(29)5-2;1-5-10-6-8-11(9-7-10)12(2,3)4/h7,9,11,13-14,16-17,27H,4-6,8,10,12,15,18H2,1-3H3,(H,30,31);6-9H,5H2,1-4H3/b27-24-;
InChIKeyXIJMPYNXCYCZKY-XLKZBTFOSA-N
MW600.84 g/mol
LogP8.87
Rot. Bonds13

About 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid

1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid (PubChem CID 171563053) has the molecular formula C38H52N2O4 and a molecular weight of 600.84 g/mol. Its IUPAC name is 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid.

Molecular Properties

Compound Name1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
PubChem CID171563053
Molecular FormulaC38H52N2O4
Molecular Weight600.84 g/mol
Exact Mass600.39
IUPAC Name1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
SMILESCCc1ccc(C(C)(C)C)cc1.[H]/N=C(/CCCc1cccc(-c2ccc(OCCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CC
InChIInChI=1S/C26H34N2O4.C12H18/c1-4-15-32-23-14-13-21(17-22(23)18-26(30)31)20-11-7-9-19(16-20)10-8-12-24(27)28(6-3)25(29)5-2;1-5-10-6-8-11(9-7-10)12(2,3)4/h7,9,11,13-14,16-17,27H,4-6,8,10,12,15,18H2,1-3H3,(H,30,31);6-9H,5H2,1-4H3/b27-24-;
InChIKeyXIJMPYNXCYCZKY-XLKZBTFOSA-N
XLogP8.87
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563079
2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
CID 129090714
5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid
CID 174324699
2-[2-ethoxy-5-[3-[5-[ethyl(propanoyl)amino]-2-fluoro-5-iminopentan-2-yl]phenyl]phenyl]acetic acid
CID 171563111
N-[4-[2-(4-ethoxy-3-ethylphenyl)pyrimidin-4-yl]butanimidoyl]-N-ethylpropanamide
CID 171563085
3-[4-[(4-tert-butylphenyl)methoxy]-3-(2-carboxyethyl)phenyl]benzoic acid
CID 67443166
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
3-[(4-tert-butylphenyl)methyl]-1-ethyl-1-[4-[4-[6-(methylamino)-2-pyridinyl]phenyl]butanimidoyl]urea
CID 129090367
2-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-5-oxo-4H-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]acetic acid
CID 137003839
2-(4-propoxyazulen-6-yl)acetic acid
CID 67554086
1-tert-butyl-4-ethylbenzene;4-[3-[3-(1-ethyl-4-oxo-1,3-diazet-2-yl)propyl]phenyl]benzoic acid
CID 171563004
2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219150

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
The IUPAC name of 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid (CID 171563053) is 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid.
What is the SMILES notation for 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
The canonical SMILES for 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid is CCc1ccc(C(C)(C)C)cc1.[H]/N=C(/CCCc1cccc(-c2ccc(OCCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CC.
What is the InChIKey of 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
The InChIKey is XIJMPYNXCYCZKY-XLKZBTFOSA-N. The full InChI is InChI=1S/C26H34N2O4.C12H18/c1-4-15-32-23-14-13-21(17-22(23)18-26(30)31)20-11-7-9-19(16-20)10-8-12-24(27)28(6-3)25(29)5-2;1-5-10-6-8-11(9-7-10)12(2,3)4/h7,9,11,13-14,16-17,27H,4-6,8,10,12,15,18H2,1-3H3,(H,30,31);6-9H,5H2,1-4H3/b27-24-;.
What are the key properties of 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid has a molecular weight of 600.84 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid is sourced from PubChem (CID 171563053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).