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

C16H20ClNO4 — CID 170490709

IUPAC2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-10-5-4-7-11-8-6-9-12(17)13(11)14(19)20/h4,6-9H,5,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyYHLMMKKEIMBSNE-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.97
Rot. Bonds5

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

2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (PubChem CID 170490709) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
PubChem CID170490709
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(Cl)c1C(=O)O
InChIInChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-10-5-4-7-11-8-6-9-12(17)13(11)14(19)20/h4,6-9H,5,10H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyYHLMMKKEIMBSNE-UHFFFAOYSA-N
XLogP3.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.97
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-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170491050
tert-butyl N-[4-(2-amino-6-chlorophenyl)but-3-enyl]carbamate
CID 170490150
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-(2-chloro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490027
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
2-chloro-6-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478572
tert-butyl N-[4-(3-chloro-4-pyridinyl)but-3-enyl]carbamate
CID 170489916
tert-butyl N-[4-(5-aminonaphthalen-1-yl)but-3-enyl]carbamate
CID 170491208
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
2-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490704

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The IUPAC name of 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (CID 170490709) is 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.
What is the SMILES notation for 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The canonical SMILES for 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is CC(C)(C)OC(=O)NCCC=Cc1cccc(Cl)c1C(=O)O.
What is the InChIKey of 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The InChIKey is YHLMMKKEIMBSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-10-5-4-7-11-8-6-9-12(17)13(11)14(19)20/h4,6-9H,5,10H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid has a molecular weight of 325.79 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is sourced from PubChem (CID 170490709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).