3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

C25H30BNO7 — CID 170813384

IUPAC3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H30BNO7/c1-24(2)25(3,4)34-26(33-24)20(13-18-11-12-19(22(28)29)14-21(18)31-5)15-27-23(30)32-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyOCTJITDKFPLJNW-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.33
Rot. Bonds8

About 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid

3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (PubChem CID 170813384) has the molecular formula C25H30BNO7 and a molecular weight of 467.33 g/mol. Its IUPAC name is 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
PubChem CID170813384
Molecular FormulaC25H30BNO7
Molecular Weight467.33 g/mol
Exact Mass467.21
IUPAC Name3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C25H30BNO7/c1-24(2)25(3,4)34-26(33-24)20(13-18-11-12-19(22(28)29)14-21(18)31-5)15-27-23(30)32-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3,(H,27,30)(H,28,29)
InChIKeyOCTJITDKFPLJNW-UHFFFAOYSA-N
XLogP4.33
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813257
4-fluoro-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813099
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid
CID 170811755
benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813128
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813279
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(4-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812574
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
benzyl N-[3-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813594
benzyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813456

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid (CID 170813384) is 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is COc1cc(C(=O)O)ccc1C=C(CNC(=O)OCc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is OCTJITDKFPLJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BNO7/c1-24(2)25(3,4)34-26(33-24)20(13-18-11-12-19(22(28)29)14-21(18)31-5)15-27-23(30)32-16-17-9-7-6-8-10-17/h6-14H,15-16H2,1-5H3,(H,27,30)(H,28,29).
What are the key properties of 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid?
3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 467.33 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 170813384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).