4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid

C20H28BNO7 — CID 170808762

IUPAC4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BNO7/c1-12(23)22-11-14(21-28-19(2,3)20(4,5)29-21)10-15-16(26-6)8-13(18(24)25)9-17(15)27-7/h8-10H,11H2,1-7H3,(H,22,23)(H,24,25)
InChIKeyTYKRZCBIWFHONP-UHFFFAOYSA-N
MW405.26 g/mol
LogP2.55
Rot. Bonds7

About 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid

4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid (PubChem CID 170808762) has the molecular formula C20H28BNO7 and a molecular weight of 405.26 g/mol. Its IUPAC name is 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
PubChem CID170808762
Molecular FormulaC20H28BNO7
Molecular Weight405.26 g/mol
Exact Mass405.20
IUPAC Name4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H28BNO7/c1-12(23)22-11-14(21-28-19(2,3)20(4,5)29-21)10-15-16(26-6)8-13(18(24)25)9-17(15)27-7/h8-10H,11H2,1-7H3,(H,22,23)(H,24,25)
InChIKeyTYKRZCBIWFHONP-UHFFFAOYSA-N
XLogP2.55
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 52.55
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

5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807945
N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807742
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170808507
N-[3-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807823
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170808232
methyl 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808373

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid (CID 170808762) is 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid?
The InChIKey is TYKRZCBIWFHONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BNO7/c1-12(23)22-11-14(21-28-19(2,3)20(4,5)29-21)10-15-16(26-6)8-13(18(24)25)9-17(15)27-7/h8-10H,11H2,1-7H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid?
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid has a molecular weight of 405.26 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 170808762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).