1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid

C23H27NO3 — CID 23121598

IUPAC1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid
SMILESO=C(O)C1CN1C/C=C/c1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c25-23(26)22-18-24(22)16-7-11-20-12-14-21(15-13-20)27-17-6-2-5-10-19-8-3-1-4-9-19/h1,3-4,7-9,11-15,22H,2,5-6,10,16-18H2,(H,25,26)/b11-7+
InChIKeyLLEPUERDUNKSIX-YRNVUSSQSA-N
MW365.47 g/mol
LogP4.26
Rot. Bonds11

About 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid

1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid (PubChem CID 23121598) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid
PubChem CID23121598
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid
SMILESO=C(O)C1CN1C/C=C/c1ccc(OCCCCCc2ccccc2)cc1
InChIInChI=1S/C23H27NO3/c25-23(26)22-18-24(22)16-7-11-20-12-14-21(15-13-20)27-17-6-2-5-10-19-8-3-1-4-9-19/h1,3-4,7-9,11-15,22H,2,5-6,10,16-18H2,(H,25,26)/b11-7+
InChIKeyLLEPUERDUNKSIX-YRNVUSSQSA-N
XLogP4.26
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-3-[4-(3-phenylpropoxy)phenyl]prop-2-enyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852517
(4R)-3-[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]-1,3-thiazolidine-4-carbaldehyde
CID 14457954
4-(3-carboxypropyl)-8-[(E)-2-[4-(5-phenylpentoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 23124674
(2R,3R)-2-methyl-1-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]piperidine-3-carboxylic acid
CID 122125092
4-(5-phenylpentoxy)benzamide
CID 142267536
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
4-(4-phenylbutoxy)benzamide
CID 11963163
6-(4-phenylbutoxy)naphthalene-2-carbaldehyde
CID 86087627
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 10298471

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid (CID 23121598) is 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid is O=C(O)C1CN1C/C=C/c1ccc(OCCCCCc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid?
The InChIKey is LLEPUERDUNKSIX-YRNVUSSQSA-N. The full InChI is InChI=1S/C23H27NO3/c25-23(26)22-18-24(22)16-7-11-20-12-14-21(15-13-20)27-17-6-2-5-10-19-8-3-1-4-9-19/h1,3-4,7-9,11-15,22H,2,5-6,10,16-18H2,(H,25,26)/b11-7+.
What are the key properties of 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid?
1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid has a molecular weight of 365.47 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enyl]aziridine-2-carboxylic acid is sourced from PubChem (CID 23121598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).