2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid

C17H23NO4 — CID 170490735

IUPAC2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCc1ccc(C=CCCNC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C17H23NO4/c1-12-8-9-13(11-14(12)15(19)20)7-5-6-10-18-16(21)22-17(2,3)4/h5,7-9,11H,6,10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyWUVPJGQIXXSXAO-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.62
Rot. Bonds5

About 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid

2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (PubChem CID 170490735) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
PubChem CID170490735
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCc1ccc(C=CCCNC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C17H23NO4/c1-12-8-9-13(11-14(12)15(19)20)7-5-6-10-18-16(21)22-17(2,3)4/h5,7-9,11H,6,10H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyWUVPJGQIXXSXAO-UHFFFAOYSA-N
XLogP3.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
CID 170491246
tert-butyl N-[4-(3-anilinophenyl)but-3-enyl]carbamate
CID 170491415
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(4-bromo-3-methoxyphenyl)but-3-enyl]carbamate
CID 170491555
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The IUPAC name of 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (CID 170490735) is 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is Cc1ccc(C=CCCNC(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The InChIKey is WUVPJGQIXXSXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-8-9-13(11-14(12)15(19)20)7-5-6-10-18-16(21)22-17(2,3)4/h5,7-9,11H,6,10H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is sourced from PubChem (CID 170490735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).