2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid

C17H23NO5 — CID 170491050

IUPAC2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCOc1cccc(C=CCCNC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-11-6-5-8-12-9-7-10-13(22-4)14(12)15(19)20/h5,7-10H,6,11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyUJDAGJBZBCKIAT-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.32
Rot. Bonds6

About 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid

2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (PubChem CID 170491050) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
PubChem CID170491050
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCOc1cccc(C=CCCNC(=O)OC(C)(C)C)c1C(=O)O
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-11-6-5-8-12-9-7-10-13(22-4)14(12)15(19)20/h5,7-10H,6,11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyUJDAGJBZBCKIAT-UHFFFAOYSA-N
XLogP3.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490709
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319
tert-butyl N-[4-(2-methoxy-5-methylphenyl)but-3-enyl]carbamate
CID 170490365
2-(3-hydroxyprop-1-enyl)-6-methoxybenzoic acid
CID 169453821
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
2-methoxy-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491045
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-[2-fluoro-3-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170490347
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The IUPAC name of 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (CID 170491050) is 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.
What is the SMILES notation for 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The canonical SMILES for 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is COc1cccc(C=CCCNC(=O)OC(C)(C)C)c1C(=O)O.
What is the InChIKey of 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The InChIKey is UJDAGJBZBCKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-11-6-5-8-12-9-7-10-13(22-4)14(12)15(19)20/h5,7-10H,6,11H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is sourced from PubChem (CID 170491050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).