3-(4-phenylmethoxyanilino)but-2-enoic acid

C17H17NO3 — CID 154014909

IUPAC3-(4-phenylmethoxyanilino)but-2-enoic acid
SMILESCC(=CC(=O)O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-13(11-17(19)20)18-15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,19,20)
InChIKeyZLQLSRPJDANNST-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.67
Rot. Bonds6

About 3-(4-phenylmethoxyanilino)but-2-enoic acid

3-(4-phenylmethoxyanilino)but-2-enoic acid (PubChem CID 154014909) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(4-phenylmethoxyanilino)but-2-enoic acid.

Molecular Properties

Compound Name3-(4-phenylmethoxyanilino)but-2-enoic acid
PubChem CID154014909
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(4-phenylmethoxyanilino)but-2-enoic acid
SMILESCC(=CC(=O)O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-13(11-17(19)20)18-15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,19,20)
InChIKeyZLQLSRPJDANNST-UHFFFAOYSA-N
XLogP3.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-N'-(4-phenylmethoxyphenyl)oxamide
CID 108987469
N-[4-[(4-phenylmethoxyphenyl)methylideneamino]phenyl]acetamide
CID 693499
3-acetamido-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 91030001
methyl 3-oxo-3-(4-phenylmethoxyanilino)propanoate
CID 28638020
1-(4-phenylmethoxyphenyl)-3-propan-2-ylurea
CID 110755142
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
2-(4-bromophenyl)-N-(4-phenylmethoxyphenyl)acetamide
CID 1343788
[4-oxo-4-(4-phenylmethoxyanilino)butyl]azanium
CID 42149432
propyl N-(4-phenylmethoxyphenyl)carbamate
CID 19169909
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(4-phenylmethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 2318616

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylmethoxyanilino)but-2-enoic acid?
The IUPAC name of 3-(4-phenylmethoxyanilino)but-2-enoic acid (CID 154014909) is 3-(4-phenylmethoxyanilino)but-2-enoic acid.
What is the SMILES notation for 3-(4-phenylmethoxyanilino)but-2-enoic acid?
The canonical SMILES for 3-(4-phenylmethoxyanilino)but-2-enoic acid is CC(=CC(=O)O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylmethoxyanilino)but-2-enoic acid?
The InChIKey is ZLQLSRPJDANNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-13(11-17(19)20)18-15-7-9-16(10-8-15)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,19,20).
What are the key properties of 3-(4-phenylmethoxyanilino)but-2-enoic acid?
3-(4-phenylmethoxyanilino)but-2-enoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxyanilino)but-2-enoic acid is sourced from PubChem (CID 154014909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).