2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid

C27H36N2O4 — CID 171563079

IUPAC2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
SMILES[H]/N=C(/CCCc1cccc(-c2ccc(OCCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CCC
InChIInChI=1S/C27H36N2O4/c1-4-9-26(30)29(6-3)25(28)13-8-11-20-10-7-12-21(17-20)22-14-15-24(33-16-5-2)23(18-22)19-27(31)32/h7,10,12,14-15,17-18,28H,4-6,8-9,11,13,16,19H2,1-3H3,(H,31,32)/b28-25-
InChIKeyQAHQSCUGFRRFDP-FVDSYPCUSA-N
MW452.60 g/mol
LogP5.72
Rot. Bonds13

About 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid

2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid (PubChem CID 171563079) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
PubChem CID171563079
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
SMILES[H]/N=C(/CCCc1cccc(-c2ccc(OCCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CCC
InChIInChI=1S/C27H36N2O4/c1-4-9-26(30)29(6-3)25(28)13-8-11-20-10-7-12-21(17-20)22-14-15-24(33-16-5-2)23(18-22)19-27(31)32/h7,10,12,14-15,17-18,28H,4-6,8-9,11,13,16,19H2,1-3H3,(H,31,32)/b28-25-
InChIKeyQAHQSCUGFRRFDP-FVDSYPCUSA-N
XLogP5.72
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.72
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

1-tert-butyl-4-ethylbenzene;2-[5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid
CID 171563053
5-[3-[4-[ethyl(propanoyl)amino]-4-iminobutyl]phenyl]-2-methoxybenzoic acid
CID 174324699
2-[2-butoxy-5-[4-[4-[(4-tert-butylphenyl)methylcarbamoyl-ethylamino]-4-iminobutyl]phenyl]phenyl]acetic acid
CID 129090714
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-[3-[[3-(3-methoxyphenyl)propanoyl-methylamino]methyl]phenyl]-2,6-dipropoxyphenyl]propanoic acid
CID 11671163
2-(4-propoxyazulen-6-yl)acetic acid
CID 67554086
3-(2-ethoxy-5-phenylphenyl)propanoic acid
CID 83969109
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
2-(5-propan-2-yl-2-propoxyphenyl)acetic acid
CID 82054018
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
The IUPAC name of 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid (CID 171563079) is 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
The canonical SMILES for 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid is [H]/N=C(/CCCc1cccc(-c2ccc(OCCC)c(CC(=O)O)c2)c1)N(CC)C(=O)CCC.
What is the InChIKey of 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
The InChIKey is QAHQSCUGFRRFDP-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-9-26(30)29(6-3)25(28)13-8-11-20-10-7-12-21(17-20)22-14-15-24(33-16-5-2)23(18-22)19-27(31)32/h7,10,12,14-15,17-18,28H,4-6,8-9,11,13,16,19H2,1-3H3,(H,31,32)/b28-25-.
What are the key properties of 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid?
2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid has a molecular weight of 452.60 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[4-[butanoyl(ethyl)amino]-4-iminobutyl]phenyl]-2-propoxyphenyl]acetic acid is sourced from PubChem (CID 171563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).