3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid

C23H29NO3 — CID 54364101

IUPAC3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
SMILESCCCCCCCOc1ccc(CNc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-2-3-4-5-6-17-27-22-14-9-20(10-15-22)18-24-21-12-7-19(8-13-21)11-16-23(25)26/h7-16,24H,2-6,17-18H2,1H3,(H,25,26)
InChIKeyUONVQOCDHNLWHJ-UHFFFAOYSA-N
MW367.49 g/mol
LogP5.75
Rot. Bonds12

About 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid

3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid (PubChem CID 54364101) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
PubChem CID54364101
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid
SMILESCCCCCCCOc1ccc(CNc2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C23H29NO3/c1-2-3-4-5-6-17-27-22-14-9-20(10-15-22)18-24-21-12-7-19(8-13-21)11-16-23(25)26/h7-16,24H,2-6,17-18H2,1H3,(H,25,26)
InChIKeyUONVQOCDHNLWHJ-UHFFFAOYSA-N
XLogP5.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
3-[4-(2-hexoxyethoxy)phenyl]prop-2-enoic acid
CID 76908990
3-(4-aminophenyl)prop-2-enoic acid;1-ethyl-4-hexoxybenzene
CID 70634886
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid (CID 54364101) is 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid is CCCCCCCOc1ccc(CNc2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid?
The InChIKey is UONVQOCDHNLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-2-3-4-5-6-17-27-22-14-9-20(10-15-22)18-24-21-12-7-19(8-13-21)11-16-23(25)26/h7-16,24H,2-6,17-18H2,1H3,(H,25,26).
What are the key properties of 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid?
3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid has a molecular weight of 367.49 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-heptoxyphenyl)methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54364101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).