2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid

C17H23NO5 — CID 169468368

IUPAC2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-5-6-12-10-14(22-4)8-7-13(12)11-15(19)20/h5-8,10H,9,11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyXCCCXFKYPSGVKT-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.86
Rot. Bonds6

About 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid

2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid (PubChem CID 169468368) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
PubChem CID169468368
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)c(C=CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-5-6-12-10-14(22-4)8-7-13(12)11-15(19)20/h5-8,10H,9,11H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyXCCCXFKYPSGVKT-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468012
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363
2-[2-(4-aminobut-1-enyl)-4-methoxyphenyl]acetic acid
CID 170487768
tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
CID 107253246
tert-butyl N-[3-(4-methoxy-2,6-dimethylphenyl)prop-2-enyl]carbamate
CID 169467818
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[4-(2-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490551
N-[3-(2-formyl-4-methoxyphenyl)prop-2-enyl]acetamide
CID 169465711
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid (CID 169468368) is 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid is COc1ccc(CC(=O)O)c(C=CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
The InChIKey is XCCCXFKYPSGVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-5-6-12-10-14(22-4)8-7-13(12)11-15(19)20/h5-8,10H,9,11H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid?
2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid has a molecular weight of 321.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid is sourced from PubChem (CID 169468368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).