3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene

C23H31NO3 — CID 70634886

IUPAC3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
SMILESCCCCCCOc1ccc(CC)cc1.Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H22O.C9H9NO2/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14;10-8-4-1-7(2-5-8)3-6-9(11)12/h8-11H,3-7,12H2,1-2H3;1-6H,10H2,(H,11,12)
InChIKeyDZSQLESFMHOREV-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.57
Rot. Bonds9

About 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene

3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene (PubChem CID 70634886) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene.

Molecular Properties

Compound Name3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
PubChem CID70634886
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
SMILESCCCCCCOc1ccc(CC)cc1.Nc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H22O.C9H9NO2/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14;10-8-4-1-7(2-5-8)3-6-9(11)12/h8-11H,3-7,12H2,1-2H3;1-6H,10H2,(H,11,12)
InChIKeyDZSQLESFMHOREV-UHFFFAOYSA-N
XLogP5.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
1-(4-aminophenyl)-3-(4-octoxyphenyl)prop-2-en-1-one
CID 54348512
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
bis[11-[4-[(E)-3-hexoxy-3-oxoprop-1-enyl]phenoxy]undecyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 87366104
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
CID 54364101
bis[4-[4-[3-(4-hexoxyphenoxy)-3-oxoprop-1-enyl]phenoxy]butyl] 2,2-bis[(4-aminophenyl)methyl]propanedioate
CID 91009408
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-(8-hydroxyoctoxy)phenyl]prop-2-enoic acid
CID 70144087

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene?
The IUPAC name of 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene (CID 70634886) is 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene.
What is the SMILES notation for 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene?
The canonical SMILES for 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene is CCCCCCOc1ccc(CC)cc1.Nc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene?
The InChIKey is DZSQLESFMHOREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C9H9NO2/c1-3-5-6-7-12-15-14-10-8-13(4-2)9-11-14;10-8-4-1-7(2-5-8)3-6-9(11)12/h8-11H,3-7,12H2,1-2H3;1-6H,10H2,(H,11,12).
What are the key properties of 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene?
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene has a molecular weight of 369.51 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene is sourced from PubChem (CID 70634886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).